1-isocyanato-3-nitrobenzene

• ChemBase ID: 35544
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: [N+](=O)(c1cc(N=C=O)ccc1)[O-]
• Canonical SMILES: O=C=Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H
• InChIKey: GFFGYTMCNVMFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3-nitrobenzene
• IUPAC Traditional name: benzene, 1-isocyanato-3-nitro-
• Synonyms: 3-Nitrophenyl isocyanate; 3-nitrophenyl isocyanate; 1-Isocyanato-3-nitrobenzene; 3-硝基苯基异氰酸酯

Database IDs

• CAS Number: 3320-87-4
• EC Number: 222-025-8
• MDL Number: MFCD00007220
• PubChem SID: 160998851; 24856326
• PubChem CID: 76835

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8227856
• LogD (pH = 7.4): 1.8227856
• Log P: 1.8227856
• Molar Refractivity: 41.4505 cm^3
• Polarizability: 14.605839 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15 - 17°C; 51-52 °C(lit.); 51-53°C
• Boiling Point: 130-131 °C/11 mmHg(lit.); 130-131°C/11mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): -0.342

Safety Information

• Storage Warning: IRRITANT; 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: 20/22-36/37/38-42; 22-36/37/38-42/43
• Safety Statements: 22-26-36/37-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: O2NC6H4NCO

DETAILS

Sigma Aldrich - 269417

Packaging
5, 25 g in glass bottle