3-methylbenzonitrile; methanedione

• ChemBase ID: 298458
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: Cc1cccc(c1)C#N.C(=O)=O
• Canonical SMILES: N#Cc1cccc(c1)C.O=C=O
• InChI: InChI=1S/C8H7N.CO2/c1-7-3-2-4-8(5-7)6-9;2-1-3/h2-5H,1H3
• InChIKey: GVKVQROWVOQOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzonitrile; methanedione
• IUPAC Traditional name: benzonitrile, 3-methyl-; carbon dioxide
• Synonyms: 2-Cyanophenyl acetate; 3-Acetoxybenzonitrile; 3-乙酰氧苯腈

Database IDs

• CAS Number: 5715-02-6
• EC Number: 227-210-7
• PubChem SID: 180683989
• PubChem CID: 73995600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3427634
• LogD (pH = 7.4): 2.3427634
• Log P: 2.3427634
• Molar Refractivity: 36.8208 cm^3
• Polarizability: 13.943926 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311
• GHS Precautionary statements: P280-P301+P310-P361-P302+P352-P405-P501

Product Information

• Purity: 97%