4-methylbenzonitrile; methanedione

• ChemBase ID: 298658
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: Cc1ccc(cc1)C#N.C(=O)=O
• Canonical SMILES: N#Cc1ccc(cc1)C.O=C=O
• InChI: InChI=1S/C8H7N.CO2/c1-7-2-4-8(6-9)5-3-7;2-1-3/h2-5H,1H3
• InChIKey: RKDUGCFRXXRFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzonitrile; methanedione
• IUPAC Traditional name: 4-methylbenzonitrile; carbon dioxide
• Synonyms: 4-Cyanophenyl acetate; 4-Acetoxybenzonitrile; 4-乙酰氧基苯腈

Database IDs

• CAS Number: 13031-41-9
• EC Number: 235-893-8
• MDL Number: MFCD00129158
• PubChem SID: 180684189
• PubChem CID: 73995772

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: 13.943617 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: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%