4-chloro-2-isocyanato-1-nitrobenzene

• ChemBase ID: 147964
• Molecular Formular: C7H3ClN2O3
• Molecular Mass: 198.56332
• Monoisotopic Mass: 197.98321965
• SMILES: c1cc(c(cc1Cl)N=C=O)[N+](=O)[O-]
• Canonical SMILES: O=C=Nc1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O3/c8-5-1-2-7(10(12)13)6(3-5)9-4-11/h1-3H
• InChIKey: PZXSOFNXVDXRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-isocyanato-1-nitrobenzene
• IUPAC Traditional name: 4-chloro-2-isocyanato-1-nitrobenzene
• Synonyms: 5-Chloro-2-nitrophenyl isocyanate; 5-氯-2-硝基苯基异氰酸酯

Database IDs

• CAS Number: 302912-24-9
• MDL Number: MFCD01863682
• PubChem SID: 162242145; 24873562
• PubChem CID: 5222470

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: 16.58746 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 511846

Packaging
5 g in glass bottle