4-chloro-1-isocyanato-2-nitrobenzene

• ChemBase ID: 138445
• Molecular Formular: C7H3ClN2O3
• Molecular Mass: 198.56332
• Monoisotopic Mass: 197.98321965
• SMILES: c1cc(c(cc1Cl)[N+](=O)[O-])N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H3ClN2O3/c8-5-1-2-6(9-4-11)7(3-5)10(12)13/h1-3H
• InChIKey: YGIAUMJEBFXUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28162-63-2
• MDL Number: MFCD00014700
• PubChem SID: 162232701; 24871486
• PubChem CID: 4247257

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: 47.2595 cm^3
• Polarizability: 16.58357 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-68 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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