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3529-82-6

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3529-82-6 Structure

3529-82-6 Structure
IdentificationMore
[Name]

3-NITROPHENYL ISOTHIOCYANATE
[CAS]

3529-82-6
[Synonyms]

3-NITROPHENYL ISOTHIOCYANATE
M-NITROPHENYL ISOTHIOCYANATE
1-isothiocyanato-3-nitro-benzen
1-isothiocyanato-3-nitrobenzene
isothiocyanicacid,m-nitrophenylester
[EINECS(EC#)]

628-314-9
[Molecular Formula]

C7H4N2O2S
[MDL Number]

MFCD00041245
[Molecular Weight]

180.18
[MOL File]

3529-82-6.mol
Chemical PropertiesBack Directory
[Melting point ]

57-60 °C(lit.)
[Boiling point ]

277.5°C (rough estimate)
[density ]

1.4360 (rough estimate)
[refractive index ]

1.6000 (estimate)
[storage temp. ]

2-8°C
[Water Solubility ]

50.45mg/L(25 ºC)
[Sensitive ]

Moisture Sensitive
[BRN ]

2094061
[InChIKey]

OEZXLKSZOAWNJU-UHFFFAOYSA-N
[CAS DataBase Reference]

3529-82-6(CAS DataBase Reference)
[EPA Substance Registry System]

Benzene, 1-isothiocyanato-3-nitro- (3529-82-6)
Safety DataBack Directory
[Hazard Codes ]

C
[Risk Statements ]

R34:Causes burns.
[Safety Statements ]

S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[RIDADR ]

UN 3261 8/PG 3
[WGK Germany ]

3
[RTECS ]

NX9110000
[TSCA ]

Yes
[HazardClass ]

6.1
[PackingGroup ]

II
[HS Code ]

29309090
Hazard InformationBack Directory
[Uses]

3-Nitrophenyl isothiocyanate may be used in the synthesis of 2-[(3-nitrophenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin- 5-one and 5-methyl-3-(3-nitrophenyl)-2-thiooxazolidin-4-one.
It may be used in the synthesis of the following thiourea derivatives:
  • N-[(3-chlorophenyl)methyl]-N′-(3-nitrophenyl)thiourea
  • N-[(5-chloro-2-methoxyphenyl)methyl]-N′-(3-nitrophenyl)thiourea
  • R/S-N-[6-chlorochroman-4-yl]-N′-(3-nitrophenyl)thiourea
[General Description]

3-Nitrophenyl isothiocyanate, also known as 1-isothiocyanato-3-nitrobenzene, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported. Some of its physical properties like freezing point, boiling point, density and refractive index have been evaluated. Its synthesis from 3-nitroaniline has been reported.
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

3-Nitrophenyl isothiocyanate, 97%(3529-82-6)
[Sigma Aldrich]

3529-82-6(sigmaaldrich)
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