283541

4-Nitrophenyl isothiocyanate

98%

• Linear Formula: O₂NC₆H₄NCS
• CAS Number: 2131-61-5
• Molecular Weight: 180.18
• Beilstein/REAXYS Number: 640027
• EC Number: 218-359-9
• MDL number: MFCD00007307
• UNSPSC Code: 12352100
• PubChem Substance ID: 24857115
• NACRES: NA.22

Properties

• Quality Level: 100
• assay: 98%
• form: powder
• bp: 137-138 °C/11 mmHg (lit.)
• mp: 110-112 °C (lit.)
• functional group: isothiocyanate; nitro
• SMILES string: [O-][N+](=O)c1ccc(cc1)N=C=S
• InChI: 1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H
• InChI key: NXHSSIGRWJENBH-UHFFFAOYSA-N

Description

General description

The solid-state reactivity of hydrazine hydrochloride with 4-nitrophenyl isothiocyanate was studied.

Application

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

Safety Information

• pictograms: GHS08,GHS07
• signalword: Danger
• hcodes: H315,H317,H319,H334,H335
• pcodes: P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338
• Hazard Classifications: Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3
• target_organs: Respiratory system
• Storage Class: 11 - Combustible Solids
• wgk_germany: WGK 3
• flash_point_f: Not applicable
• flash_point_c: Not applicable
• ppe: dust mask type N95 (US), Eyeshields, Faceshields, Gloves