2-methyl-6-nitrobenzonitrile

• ChemBase ID: 139857
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: Cc1cccc(c1C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3
• InChIKey: BOTPDHNZLRJZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitrobenzonitrile
• IUPAC Traditional name: 2-methyl-6-nitrobenzonitrile
• Synonyms: 6-Nitro-o-tolunitrile; 2-Methyl-6-nitrobenzonitrile; 2-methyl-6-nitrobenzonitrile; 6-硝基邻甲苯腈; 6-硝基-2-甲基苯甲腈

Database IDs

• CAS Number: 1885-76-3
• EC Number: 217-553-0
• MDL Number: MFCD00007266
• PubChem SID: 24851171; 162234105
• PubChem CID: 74669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2827475
• LogD (pH = 7.4): 2.2827475
• Log P: 2.2827475
• Molar Refractivity: 43.1413 cm^3
• Polarizability: 15.816335 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 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: 98%
• Linear Formula: O2NC6H3(CH3)CN

DETAILS

Sigma Aldrich - 188719

Packaging
5, 25 g in poly bottle