1-chloro-4-isothiocyanato-2-nitrobenzene

• ChemBase ID: 85857
• Molecular Formular: C7H3ClN2O2S
• Molecular Mass: 214.62892
• Monoisotopic Mass: 213.96037603
• SMILES: [N+](=O)(c1c(ccc(c1)N=C=S)Cl)[O-]
• Canonical SMILES: S=C=Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(9-4-13)3-7(6)10(11)12/h1-3H
• InChIKey: ZXGZBHIDSJXKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-isothiocyanato-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4-isothiocyanato-2-nitrobenzene
• Synonyms: 4-Chloro-3-nitrophenyl isothiocyanate; 4-chloro-3-nitrophenyl isothiocyanate; 4-氯-3-硝基苯基硫代异硫氰酸酯

Database IDs

• CAS Number: 127142-66-9
• EC Number: 000-000-0
• MDL Number: MFCD00041236
• Beilstein Number: 2727312
• PubChem SID: 162072973
• PubChem CID: 145581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5390995
• LogD (pH = 7.4): 3.5391
• Log P: 3.5391
• Molar Refractivity: 54.2462 cm^3
• Polarizability: 19.84721 Å^3
• Polar Surface Area: 55.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68°C

Safety Information

• Storage Warning: 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: 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%