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ChemicalBook--->CAS DataBase List--->2131-61-5

2131-61-5

2131-61-5 Structure

2131-61-5 Structure
IdentificationMore
[Name]

4-NITROPHENYL ISOTHIOCYANATE
[CAS]

2131-61-5
[Synonyms]

1-ISOTHIOCYANATO-4-NITROBENZENE
4-NITROPHENYL ISOTHIOCYANATE
P-NITROPHENYL ISOTHIOCYANATE
1-isothiocyanato-4-nitro-benzen
Isothiocyanic Acid 4-Nitrophenyl Ester
[EINECS(EC#)]

218-359-9
[Molecular Formula]

C7H4N2O2S
[MDL Number]

MFCD00007307
[Molecular Weight]

180.18
[MOL File]

2131-61-5.mol
Chemical PropertiesBack Directory
[Appearance]

yellow crystalline powder
[Melting point ]

110-112 °C(lit.)
[Boiling point ]

137-138 °C11 mm Hg(lit.)
[density ]

1.4360 (rough estimate)
[refractive index ]

1.6000 (estimate)
[Fp ]

137-138°C/11mm
[storage temp. ]

Store at <= 20°C.
[solubility ]

Very slightly soluble in alcohol and oils.
[form ]

powder to crystal
[color ]

Light orange to Yellow to Green
[Odor]

Pungent-sweet herbaceous-spicy odor with resemblance to Bitter-almond and remote similarity to Heliotropine.
[Water Solubility ]

It hydrolyzes with water. Soluble in toluene.
[Sensitive ]

Moisture Sensitive
[BRN ]

640027
[InChIKey]

NXHSSIGRWJENBH-UHFFFAOYSA-N
[CAS DataBase Reference]

2131-61-5(CAS DataBase Reference)
[EPA Substance Registry System]

Benzene, 1-isothiocyanato-4-nitro- (2131-61-5)
Safety DataBack Directory
[Hazard Codes ]

Xn
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
R42:May cause sensitization by inhalation.
[Safety Statements ]

S22:Do not breathe dust .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
[RIDADR ]

2811
[WGK Germany ]

3
[F ]

10-21
[TSCA ]

Yes
[HazardClass ]

6.1(b)
[PackingGroup ]

III
[HS Code ]

29309090
Hazard InformationBack Directory
[Chemical Properties]

yellow crystalline powder
[Uses]

4-Nitrophenyl isothiocyanate has been used in the synthesis of:
  • 5,6-dimethyl-2-[(4-nitrophenyl)amino]thieno[2,3-d]pyrimidin-4(3H)-one
  • 4,5-dimethyl-2-substituted carbamothioylaminothiophene-3-carboxamides
  • acyclic triazene or zwitterionic dihydropyrimidinium imidothiolate derivatives
[Uses]

4-Nitrophenyl isothiocyanate is used as specializing in synthesizing of organic fine chemicals and pharmaceutical intermediates for use in development and production
[Production Methods]

4-nitrophenyl isothiocyanat can be produced from para-Nitroaniline with Thiophosgene, or from para-Nitrothiocarbanilide by heating with diluted sulfuric acid.
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 37, p. 1360, 1972 DOI: 10.1021/jo00974a016
[General Description]

The solid-state reactivity of hydrazine hydrochloride with 4-nitrophenyl isothiocyanate was studied.
Spectrum DetailBack Directory
[Spectrum Detail]

4-NITROPHENYL ISOTHIOCYANATE(2131-61-5)MS
4-NITROPHENYL ISOTHIOCYANATE(2131-61-5)1HNMR
4-NITROPHENYL ISOTHIOCYANATE(2131-61-5)13CNMR
4-NITROPHENYL ISOTHIOCYANATE(2131-61-5)IR1
4-NITROPHENYL ISOTHIOCYANATE(2131-61-5)IR2
4-NITROPHENYL ISOTHIOCYANATE(2131-61-5)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

4-Nitrophenyl isothiocyanate, 98%(2131-61-5)
[Alfa Aesar]

4-Nitrophenyl isothiocyanate, 97%(2131-61-5)
[Sigma Aldrich]

2131-61-5(sigmaaldrich)
[TCI AMERICA]

4-Nitrophenyl Isothiocyanate,>98.0%(GC)(2131-61-5)
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