1-chloro-2-isocyanato-4-nitrobenzene

• ChemBase ID: 140111
• Molecular Formular: C7H3ClN2O3
• Molecular Mass: 198.56332
• Monoisotopic Mass: 197.98321965
• SMILES: c1cc(c(cc1[N+](=O)[O-])N=C=O)Cl
• Canonical SMILES: O=C=Nc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O3/c8-6-2-1-5(10(12)13)3-7(6)9-4-11/h1-3H
• InChIKey: DZMSHKRHIIDOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68622-16-2
• EC Number: 000-000-0
• MDL Number: MFCD00037065
• Beilstein Number: 6506805
• PubChem SID: 162234355; 24871513
• PubChem CID: 3602243

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: 16.603054 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95°C; 94-96 °C (dec.)(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/37/38-42/43
• Safety Statements: 22-26-36; 22-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H317-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Linear Formula: ClC6H3(NO2)NCO

DETAILS

Sigma Aldrich - 478474

Packaging
2 g in glass bottle