1-chloro-4-isocyanato-2-nitrobenzene

• ChemBase ID: 73920
• Molecular Formular: C7H3ClN2O3
• Molecular Mass: 198.56332
• Monoisotopic Mass: 197.98321965
• SMILES: N(=C=O)c1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: O=C=Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H3ClN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H
• InChIKey: ZCPHLSPLEGBTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-isocyanato-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4-isocyanato-2-nitrobenzene
• Synonyms: 4-Chloro-3-nitrophenyl isocyanate; 4-Chloro-3-nitrophenyl isocyanate; 4-氯-3-硝基苯基异氰酸酯; 4-氯-3-异氰酸硝基苯

Database IDs

• CAS Number: 40397-96-4
• MDL Number: MFCD00037062
• Beilstein Number: 2807129
• PubChem SID: 24871500; 162038839
• PubChem CID: 142448

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4268303
• LogD (pH = 7.4): 2.4268303
• Log P: 2.4268303
• Molar Refractivity: 46.2553 cm^3
• Polarizability: 16.608326 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-69°C; 65-67°C; 66-69 °C(lit.)

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/37/38-42/43
• Safety Statements: 22-26-36/37-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H315-H319-H317-H335-H334
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501A
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 94%; 97%; 98%
• Linear Formula: ClC6H3(NO2)NCO