2-chloro-1-isocyanato-4-nitrobenzene

• ChemBase ID: 149440
• Molecular Formular: C7H3ClN2O3
• Molecular Mass: 198.56332
• Monoisotopic Mass: 197.98321965
• SMILES: c1cc(c(cc1[N+](=O)[O-])Cl)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O3/c8-6-3-5(10(12)13)1-2-7(6)9-4-11/h1-3H
• InChIKey: POLDSAUWRJCSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40397-95-3
• MDL Number: MFCD00037063
• Beilstein Number: 2841619
• PubChem SID: 24871498; 162243605
• PubChem CID: 4614221

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: 16.602196 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.); 59-63°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T); X
• UN Number: 2206; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38-42/43; 20/21-25-36/37/38
• Safety Statements: 22-26-36/37-45; 26-36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312 + H332-H315-H319-H335; H331-H302-H312-H315-H319-H317-H335-H334
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%; 99%
• Linear Formula: ClC6H3(NO2)NCO

DETAILS

Sigma Aldrich - 478369

Packaging
1 g in glass bottle