1-isocyanato-4-methyl-2-nitrobenzene

• ChemBase ID: 149208
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: Cc1ccc(c(c1)[N+](=O)[O-])N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3
• InChIKey: RTXDHIPQKZLDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57910-98-2
• MDL Number: MFCD00014705
• PubChem SID: 162243376; 24871493
• PubChem CID: 555695

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3362072
• LogD (pH = 7.4): 2.3362072
• Log P: 2.3362072
• Molar Refractivity: 47.4959 cm^3
• Polarizability: 16.355637 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: CH3C6H3(NO2)NCO

DETAILS

Sigma Aldrich - 478334

Packaging
1, 5 g in glass bottle