1-isocyanato-4-nitrobenzene

• ChemBase ID: 35892
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: [N+](=O)(c1ccc(N=C=O)cc1)[O-]
• Canonical SMILES: O=C=Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H
• InChIKey: GFNKTLQTQSALEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-nitrobenzene
• IUPAC Traditional name: benzene, 1-isocyanato-4-nitro-
• Synonyms: 1-Isocyanato-4-nitrobenzene; 4-Nitrophenyl isocyanate; 1-Isocyanato-4-nitrobenzene; 4-Nitrophenyl isocyanate; 4-硝基苯异氰酸酯; 4-硝基苯基异氰酸酯

Database IDs

• CAS Number: 100-28-7
• EC Number: 202-836-3
• MDL Number: MFCD00007306
• Beilstein Number: 389516
• PubChem SID: 160999199; 24856327
• PubChem CID: 66012

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: 14.605738 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59 °C(lit.); 56-59°C; 63-65°C
• Boiling Point: 120°C/0.3mm; 137-138 °C/11 mmHg(lit.); 137-138°C/11mm
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: IRRITANT; Irritant; Moisture Sensitive
• RTECS: DA3692500
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38-42; 20/22-36/37/38-42
• Safety Statements: 22-26-36/37/39-45; 22-26-36/37-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H332-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: 97%; 98%
• Linear Formula: O2NC6H4NCO

DETAILS

Sigma Aldrich - 269425

Packaging
5, 25 g in glass bottle