1-isothiocyanato-2-nitrobenzene

• ChemBase ID: 52003
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: c1(c(cccc1)[N+](=O)[O-])N=C=S
• Canonical SMILES: S=C=Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2S/c10-9(11)7-4-2-1-3-6(7)8-5-12/h1-4H
• InChIKey: CBWJHIXSVFDERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-nitrobenzene
• IUPAC Traditional name: 1-isothiocyanato-2-nitrobenzene
• Synonyms: 2-Nitrophenyl isothiocyanate; 2-Nitrophenyl isothiocyanate; 2-硝基苯基 异硫氰酸酯

Database IDs

• CAS Number: 2719-30-4
• EC Number: 000-000-0
• MDL Number: MFCD00041238; MFCD00007092
• Beilstein Number: 2719657
• PubChem SID: 162056766
• PubChem CID: 137690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9350553
• LogD (pH = 7.4): 2.9350553
• Log P: 2.9350553
• Molar Refractivity: 49.4414 cm^3
• Polarizability: 17.896921 Å^3
• Polar Surface Area: 55.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C; 73-76°C
• Boiling Point: 135-137°C/17mm
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%