1-isocyanato-2-methyl-4-nitrobenzene

• ChemBase ID: 150137
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: Cc1cc(ccc1N=C=O)[N+](=O)[O-]
• Canonical SMILES: O=C=Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c1-6-4-7(10(12)13)2-3-8(6)9-5-11/h2-4H,1H3
• InChIKey: FZCFUPBIPMLIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-methyl-4-nitrobenzene
• IUPAC Traditional name: 1-isocyanato-2-methyl-4-nitrobenzene
• Synonyms: 2-Methyl-4-nitrophenyl isocyanate; 2-甲基-4-硝基苯基 异氰酸酯; 2-甲基-4-异氰酸硝基苯

Database IDs

• CAS Number: 56309-59-2
• EC Number: 000-000-0
• MDL Number: MFCD00014704
• Beilstein Number: 2723857
• PubChem SID: 162244299; 24871469
• PubChem CID: 4296456

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.336207
• LogD (pH = 7.4): 2.3362072
• Log P: 2.3362072
• Molar Refractivity: 46.4917 cm^3
• Polarizability: 16.353039 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84 °C(lit.); 81-84°C
• Boiling Point: 168 °C/23 mmHg(lit.); 168°C/23mm

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
• Safety Statements: 22-26-36/37-45; 26-36
• 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-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: 98%
• Linear Formula: CH3C6H3(NO2)NCO

DETAILS

Sigma Aldrich - 478180

Packaging
5 g in glass bottle