| Company Name: |
Alfa Aesar |
| Tel: |
400-6106006 |
| Email: |
saleschina@alfa-asia.com |
|
| | 4-Chlorophenyl isothiocyanate Basic information |
| | 4-Chlorophenyl isothiocyanate Chemical Properties |
| Melting point | 42-44 °C(lit.) | | Boiling point | 135-136 °C24 mm Hg(lit.) | | density | 1.3181 (rough estimate) | | refractive index | 1.6100 (estimate) | | Fp | 110 °C | | storage temp. | Refrigerator (+4°C) | | form | powder to crystal | | color | White to Light yellow | | Sensitive | Moisture Sensitive | | BRN | 471610 | | InChI | InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H | | InChIKey | MZZVFXMTZTVUFO-UHFFFAOYSA-N | | SMILES | C1(Cl)=CC=C(N=C=S)C=C1 | | CAS DataBase Reference | 2131-55-7(CAS DataBase Reference) |
| Hazard Codes | T | | Risk Statements | 23/24-36/37/38-42-42/43-23/24/25 | | Safety Statements | 22-26-36/37/39-45-36/37 | | RIDADR | UN 2206 6.1/PG 2 | | WGK Germany | 3 | | RTECS | NX8473000 | | F | 10-21-19 | | HazardClass | 8 | | PackingGroup | III | | HS Code | 29309090 | | Storage Class | 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects | | Hazard Classifications | Acute Tox. 3 Dermal
Acute Tox. 3 Inhalation
Acute Tox. 3 Oral
Eye Irrit. 2
Resp. Sens. 1
Skin Irrit. 2
Skin Sens. 1
STOT SE 3 |
| | 4-Chlorophenyl isothiocyanate Usage And Synthesis |
| Chemical Properties | light yellow crystalline mass | | Uses | 4-Chlorophenyl isothiocyanate has been used in the synthesis of thiosemicarbazides. It was also used as building block for the synthesis of N-alkylated 2-arylaminobenzimidazoles. | | Synthesis Reference(s) | Chemistry Letters, 6, p. 573, 1977
Organic Syntheses, Coll. Vol. 1, p. 165, 1941
Tetrahedron Letters, 38, p. 1597, 1997 DOI: 10.1016/S0040-4039(97)00121-4 | | Purification Methods | Check the IR first to see if free from OH frequencies. Triturate it with pet ether (b 30-60o) and decant the solvent. Repeat this 5times. The combined extracts are evaporated under reduced pressure to give almost pure compound as a readily crystallisable oil with a pleasant anise odour. It can be recrystallised from the minimum volume of EtOH at 50o (do not boil too long as it could react). It can be purified by vacuum distillation. [van der Kerk et al. Org Synth Coll Vol V 223 1973, Beilstein 12 IV 1214.] It is an IRRITANT and causes dermatitis; use gloves. |
| | 4-Chlorophenyl isothiocyanate Preparation Products And Raw materials |
| Preparation Products | Naphthol AS-E-->N-(4-Chlorophenyl)-N'-(4H-1,2,4-triazol-4-yl)thiourea-->3-(4-chlorophenyl)-5,6-dimethyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one-->1-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea-->3-(4-chlorophenyl)-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one |
|