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Phenyl isothiocyanate

Phenyl isothiocyanate structure

CAS No.: 103-72-0

Chemical Name:: Phenyl isothiocyanate

Synonyms: PTC;Isothiocyanatobenzene;PITC;R1;Phenyl thiocyanate;Phenyl isothiocyanate,PITC;PHENYL ISOTHIOCYANATE SOLUTION, FOR PROT.SEQ. ANAL.;PIT;RR1;H174

CBNumber:: CB5733806

Molecular Formula:: C7H5NS

Molecular Weight:: 135.19

MDL Number:: MFCD00004798

MOL File:: 103-72-0.mol

MSDS File:: SDS

TDS File:: TDS

Last updated:2026-04-10 10:27:20

Product description	Number	Pack Size	Price
R1 NOTE: Both the cell line and DNA from the cell line may be available for this product. Please choose	CB_99043005	1 unit	$436
R1 99043005, Reactivity: Anti-HLA-DQ	CB_99043005	1VIAL	$917
Phenyl isothiocyanate for synthesis	8.07028	100mL	$86.6
Phenyl isothiocyanate for synthesis	8.07028	250ML	$184
Phenyl isothiocyanate reagent grade, 98%	139742	100g	$81.3
More product size

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Phenyl isothiocyanate Properties

Melting point	−21 °C(lit.)
Boiling point	218 °C(lit.)
Density	1.132 g/mL at 20 °C(lit.)
vapor pressure	10 hPa (20 °C)
refractive index	n20/D 1.6515(lit.)
Flash point	190 °F
storage temp.	2-8°C
solubility	water: insoluble
form	liquid
color	Clear pale yellow to yellow
Specific Gravity	1.137 (20/4℃)
Water Solubility	Soluble in alcohol, and ether. Insoluble in water.
Sensitive	Moisture Sensitive
Merck	14,7297
BRN	471392
Henry's Law Constant	3.3×10^-3 mol/(m³Pa) at 25℃, Duchowicz et al. (2020)
Dielectric constant	10.7（20℃）
Stability	Stable. Combustible. Incompatible with strong oxidizing agents, strong acids.
InChI	1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKey	QKFJKGMPGYROCL-UHFFFAOYSA-N
SMILES	S=C=Nc1ccccc1
LogP	3.280
Surface tension	41.5mN/m at 20°C
CAS DataBase Reference	103-72-0(CAS DataBase Reference)
FDA UNII	0D58F84LSU
NIST Chemistry Reference	Benzene, isothiocyanato-(103-72-0)
EPA Substance Registry System	Benzene, isothiocyanato- (103-72-0)
UNSPSC Code	12352209
NACRES	NA.31

SAFETY

Risk and Safety Statements

Symbol(GHS)

GHS05,GHS06,GHS08

Signal word

Danger

Hazard statements

H301-H314-H317-H334

Precautionary statements

P261-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

PPE

Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter

Hazard Codes

T,N,Xn,F

Risk Statements

25-34-42/43-51/53-67-65-50/53-36/37/38-22-11-38-63-23/24/25-36/38

Safety Statements

9-16-29-33-60-61-62-36-26-23-45-36/37/39-38-28A-36/37

RIDADR

UN 1993 3/PG 2

WGK Germany

RTECS

NX9275000

TSCA

TSCA listed

HS Code

2930 90 98

HazardClass

6.1

PackingGroup

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials

Hazard Classifications

Acute Tox. 3 Oral
Resp. Sens. 1
Skin Corr. 1B
Skin Sens. 1

Toxicity

LD50 orally in Rabbit: 157 mg/kg

Limited Quantities

100ml (liquid) or 0.5 Kg (solid)

Excepted Quantities

Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

NFPA 704

	2
3		1

Phenyl isothiocyanate price More Price(51)

Manufacturer	Product number	Product description	CAS number	Packaging	Price	Updated	Buy
Sigma-Aldrich	CB_99043005	R1 NOTE: Both the cell line and DNA from the cell line may be available for this product. Please choose		1 unit	$436	2026-04-30	Buy
Sigma-Aldrich	CB_99043005	R1 99043005, Reactivity: Anti-HLA-DQ		1VIAL	$917	2026-04-30	Buy
Sigma-Aldrich	8.07028	Phenyl isothiocyanate for synthesis	103-72-0	100mL	$86.6	2026-04-30	Buy
Sigma-Aldrich	8.07028	Phenyl isothiocyanate for synthesis	103-72-0	250ML	$184	2026-04-30	Buy
Sigma-Aldrich	139742	Phenyl isothiocyanate reagent grade, 98%	103-72-0	100g	$81.3	2026-04-30	Buy

Product number	Packaging	Price	Buy
CB_99043005	1 unit	$436	Buy
CB_99043005	1VIAL	$917	Buy
8.07028	100mL	$86.6	Buy
8.07028	250ML	$184	Buy
139742	100g	$81.3	Buy

Phenyl isothiocyanate Chemical Properties,Uses,Production

Chemical Properties

colourless to pale yellow liquid with a penetrating odour

Uses

Phenyl isothiocyanate is the reagent of choice in automated Edman degradation systems. However, this reagent is highly toxic and for manual modification other reagents are preferred such as dimethy laminoazobenzene isothiocyanate (Chang, 1983; Wang et al, 2000) or trifluoroethyl isothiocyanate (Bartlet-Jones et al, 1994). This last reagent has the advantage of being volatile, so that the excess of reagent is easily removed by vacuum before MS analysis (Spengler, 1997). This compound was used successfully during seven successive cycles of manual cleavage coupled with MS analysis. Nevertheless, the high reactivity of such compounds seems to shows artefactual modification such as“acetylation' of the hydroxyl groups of the Ser and Thr. Allyl isothiocyanate shows better selectivity, but again this reagent is toxic and difficult to use in manual approaches (Gu & Preswich, 1997) .

Uses

Phenyl isothiocyanate acts as a derivatizing reagent for primary and secondary amines. It is used in sequencing peptides by Edman degradation and in amino acid analyses by HPLC. It is used for derivatizing N-terminal amino acids of proteins for automated sequential analysis. It is a synthon for dithiadiazafulvalenes.

Definition

ChEBI: Phenyl isothiocyanate is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has a role as an allergen and a reagent.

Preparation

Synthetic procedure for phenyl isothiocyanate in 1-mol scale
Into a 2-L jacketed flask, 91.2 g of CS2 (1.2 mol) was dropwise added to a mixture of aniline (93.0 g, 1.0 mol) and K2CO3 (276.0 g, 2.0 mol) in 700 mL of water at room temperature within a period of 2.5 h. After the addition was complete, the mixture was stirred another 2 h. Then, the mixture was cooled to 0 °C, and a solution of 92.3 g of TCT (0.5 mol) in 450 mL of CH2Cl2 was dropwise added within 4 h. After the addition was complete, the mixture was stirred another 1 h to complete the conversion. The resulting mixture was basified to pH >11 with 250 mL of 6 N NaOH and yielded a clear solution. The organic layer was separated and the aqueous layer was extracted with 150 mL of CH2Cl2. The combined organic layers were dried over anhydrous Na2SO4, filtered, and the solvent of filtrate was removed via distillation under atmospheric pressure with a 25-cm Vigreux column. The residue was vacuum distilled and the desired product fraction was collected at 72–74 °C/1 mmHg. Finally, 127.0 g of colorless liquid (94%) was obtained.

Biological Functions

Phenyl isothiocyanate (PITC) is a well-established reagent in protein chemistry since its introduction in Edman degradation. PITC reacts with primary and secondary amines under alkaline conditions within 20 min. The resulting phenylthiocarbamyl (PTC) derivatives of the amino acids are stable and do not interfere with reaction by-products during chromatography. The absorption maximum is around 245 nm with a detection limit of 1 pmol.
Phenyl isothiocyanate may be employed as a derivatization reagent for high-performance liquid chromatographic (HPLC) analysis of various amphetamine derivatives in body fluids for forensic purposes.

Synthesis Reference(s)

Tetrahedron Letters, 38, p. 1597, 1997 DOI: 10.1016/S0040-4039(97)00121-4
Synthesis, p. 300, 1989 DOI: 10.1055/s-1989-27231
Tetrahedron Letters, 23, p. 447, 1982 DOI: 10.1016/S0040-4039(00)86856-2

General Description

Phenyl isothiocyanate is an aromatic isothiocyanate. It participates in dehydration reactions of alcohols. It is widely used for synthesis of various biologically important heterocyclic compounds.

Purification Methods

It is insoluble in H2O, but soluble in Et2O and EtOH. If impure (due to formation of thiourea), then steam distil it into a receiver containing 5-10mL of N H2SO4. Separate the oil, dry over CaCl2 and distil it under vacuum. [Dains et al. Org Synth Coll Vol I 447 1941, Beilstein 12 IV 867.]

Phenyl isothiocyanate Preparation Products And Raw materials

Raw materials

Calcium chloride 1,3-Diphenyl-2-thiourea

Preparation Products

1-Phenyltetrazole-5-thiol N-(2-hydroxy-5-methylphenyl)-N'-phenylthiourea PHENYL ISOCYANIDE DICHLORIDE 4-(DIMETHYLAMINO)PHENYL ISOTHIOCYANATE PHENYLTHIOHYDANTOIN-DL-ALANINE

2-MERCAPTO-4(3H)-QUINAZOLINONE 1-ADAMANTYL ISOTHIOCYANATE THIOACETANILIDE Butyl isothiocyanate 4-PHENYL-3-THIOSEMICARBAZIDE

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Phenyl isothiocyanate Suppliers

Global( 277)Suppliers

Supplier	Tel	Email	Country	ProdList	Advantage
Changzhou Zechong Biopharma Co., Ltd.	+undefined18621330623	sales@zechongchem.com	China	28	58
Hebei Chuanghai Biotechnology Co,.LTD	+86-86-13131129325 +8613131129325	sales1@chuanghaibio.com	China	5235	58
Capot Chemical Co.,Ltd.	+86-（0）57185586718; +8613336195806	sales@capot.com	China	29640	60
Henan Tianfu Chemical Co.,Ltd.	+86-0371-55170693 +86-19937530512	info@tianfuchem.com	China	21590	55
career henan chemical co	+86-0371-86658258 +8613203830695	sales@coreychem.com	China	29819	58
CONIER CHEM AND PHARMA LIMITED	+8618523575427	sales@conier.com	China	49977	58
Neostar United (Changzhou) Industrial Co., Ltd.	+86-0519-85551759 +8613506123987	marketing1@neostarunited.com	China	8828	58
Hefei TNJ Chemical Industry Co.,Ltd.	+86-0551-65418671 +8618949823763	sales@tnjchem.com	China	34563	58
Shanghai UCHEM Inc.	+862156762820 +86-13564624040	sales@myuchem.com	China	8736	58
AFINE CHEMICALS LIMITED	+86-0571-85134551	sales@afinechem.com	China	15082	58

Supplier	Advantage
Changzhou Zechong Biopharma Co., Ltd.	58
Hebei Chuanghai Biotechnology Co,.LTD	58
Capot Chemical Co.,Ltd.	60
Henan Tianfu Chemical Co.,Ltd.	55
career henan chemical co	58
CONIER CHEM AND PHARMA LIMITED	58
Neostar United (Changzhou) Industrial Co., Ltd.	58
Hefei TNJ Chemical Industry Co.,Ltd.	58
Shanghai UCHEM Inc.	58
AFINE CHEMICALS LIMITED	58

View Lastest Price from Phenyl isothiocyanate manufacturers

Update time	Product	Price	Min. Order	Purity	Supply Ability	Manufacturer
2025-05-26	Phenyl isothiocyanate 103-72-0	US $5.00-2.00 / KG	1KG	99%	10000kg	Hebei Chuanghai Biotechnology Co,.LTD
2021-07-02	PHENYL ISOTHIOCYANATE 103-72-0	US $15.00-10.00 / KG	1KG	99%+ HPLC	Monthly supply of 1 ton	Zhuozhou Wenxi import and Export Co., Ltd
2019-07-06	PHENYL ISOTHIOCYANATE 103-72-0	US $11.00 / KG	1KG	99%	1000KG	Career Henan Chemical Co

Phenyl isothiocyanate
103-72-0
US $5.00-2.00 / KG
99%
Hebei Chuanghai Biotechnology Co,.LTD

PHENYL ISOTHIOCYANATE
103-72-0
US $15.00-10.00 / KG
99%+ HPLC
Zhuozhou Wenxi import and Export Co., Ltd

PHENYL ISOTHIOCYANATE
103-72-0
US $11.00 / KG
99%
Career Henan Chemical Co

Phenyl isothiocyanate Spectrum

Phenyl isothiocyanate(103-72-0)MS Phenyl isothiocyanate(103-72-0)¹HNMR Phenyl isothiocyanate(103-72-0)¹³CNMR Phenyl isothiocyanate(103-72-0)IR1 Phenyl isothiocyanate(103-72-0)Raman

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Phenyl isothiocyanate,PITC PHENYL ISOTHIOCYANATE SOLUTION, FOR PROT.SEQ. ANAL. Phenyl isothiocyanate solution,PITC Phenyl isothiocyanat Phenyl isothiocyanate, 98% 100GR Benzene,isothiocyanato- Benzene-1-isothiocyanate Fenylisothiokyanat iso-Thiocyana-tobenaene isothiocyanato-benzen isothiocyanato-Benzene AKOS BBS-00004438 Phenylthiocarbonimide PHENYL ISOTHIOCYANATE, SUITABLE FOR PROT EIN SEQUENCING, 99% PHENYL ISOTHIOCYANATE SOLUTION, FOR PROT .SEQ. ANAL., 40 ML PHENYL ISOTHIOCYANATE SOLUTION FOR PROT. PHENYL ISOTHIOCYANATE, 5% SOLUTION*IN N- HEPTANE PHENYL ISOTHIOCYANATE, FOR PROTEIN SEQ. ANALYSIS, 10 X 1 ML PHENYL ISOTHIOCYANATE, FOR PROTEIN SEQUE NTIAL ANALYSIS PHENYL ISOTHIOCYANATE PROTEIN*SEQUENCING GRADE Phenyl #niso-thiocyanate PHENYL ISOTHIOCYANATE IN N-HEPTANE PROTE Phenyl isothiocyanate, sequenation grade, 99% phenyl isothiocyanate solution PHENYL MUSTARD OIL PHENYL ISOTHIOCYANATE Phenyl isothiocyanate Phenyl mustard oil PHENYL ISOTHIOCYANATE PROTEIN SEQUENCING REAGENT PIT THIOCARBANIL ISOTHIOCYANIC ACID PHENYL ESTER EDMAN'S REAGENT Phenyl isothiocyanate, 98%, for sequential analysis Phenyl isothiocyanate 99%, for protein sequencing Phenyl isothiocyanate for HPLC derivatization, the detection of alcohols and amines, >=99.0% Phenyl isothiocyanate reagent grade, 98% Platinum on activated charcoal hydrogenation catalyst Platinum on activated charcoal hydrogenation catalyst, 5% Pt basis PHENYL ISOTHIOCYANATE PROTEIN*SEQUEN PHENYL ISOTHIOCYANATE, 5% SOLUTION*I Isothiocyanatobenzene, PITC PITC (Phenylisothiocyanate) Phenyl isothiocyanate, for sequential analysis Isothiocyanate benzene ester H174 I-TAC SCYB9B Inteferon-inducible T cell α-chemoattractant Protein 9 (IP9) SCYB11 RET (658-end), active, GST tagged human CDCA7L DKFZp762L0311 JPO2 PHENYLISOTHIOCYANATE,REAGENT PHENYL ISOTHIOCYANATE(RG) Phenyl Isothiocyanate [for HPLC Labeling] PHENYL ISOTHIOCYANATE (PITC) pure