2-isocyanato-1-methyl-3-nitrobenzene

• ChemBase ID: 137794
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: Cc1cccc(c1N=C=O)[N+](=O)[O-]
• Canonical SMILES: O=C=Nc1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c1-6-3-2-4-7(10(12)13)8(6)9-5-11/h2-4H,1H3
• InChIKey: WIYDOZQPANZDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1-methyl-3-nitrobenzene
• IUPAC Traditional name: 2-isocyanato-1-methyl-3-nitrobenzene
• Synonyms: 2-Methyl-6-nitrophenyl isocyanate; 2-甲基-6-异氰酸硝基苯

Database IDs

• CAS Number: 56327-78-7
• MDL Number: MFCD01863689
• PubChem SID: 162232055; 24873591
• PubChem CID: 3571359

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: 16.35702 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75 °C(lit.)

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; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3C6H3(NO2)NCO