2-isocyanato-1-methyl-4-nitrobenzene

• ChemBase ID: 149444
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: Cc1ccc(cc1N=C=O)[N+](=O)[O-]
• Canonical SMILES: O=C=Nc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c1-6-2-3-7(10(12)13)4-8(6)9-5-11/h2-4H,1H3
• InChIKey: PQFOUIMVTGBFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1-methyl-4-nitrobenzene
• IUPAC Traditional name: 2-isocyanato-1-methyl-4-nitrobenzene
• Synonyms: 2-Methyl-5-nitrophenyl isocyanate; 2-甲基-5-异氰酸硝基苯; 2-甲基-5-硝基苯基 异氰酸酯

Database IDs

• CAS Number: 13471-68-6
• EC Number: 000-000-0
• MDL Number: MFCD00014718
• Beilstein Number: 3272007
• PubChem SID: 162243609; 24871495
• PubChem CID: 292609

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: 16.352964 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-52 °C(lit.); 49-52°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

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: 97%; 98%
• Linear Formula: CH3C6H3(NO2)NCO

DETAILS

Sigma Aldrich - 478342

Packaging
5 g in glass bottle