(2-cyanophenyl)methyl acetate

• ChemBase ID: 247827
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N#Cc1c(COC(=O)C)cccc1
• Canonical SMILES: N#Cc1ccccc1COC(=O)C
• InChI: InChI=1S/C10H9NO2/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h2-5H,7H2,1H3
• InChIKey: FOFPWQBFLJPNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanophenyl)methyl acetate
• IUPAC Traditional name: (2-cyanophenyl)methyl acetate
• Synonyms: (2-cyanophenyl)methyl acetate; 2-Cyanobenzyl acetate; 2-(Acetoxymethyl)benzonitrile; 2-(乙酰氧甲基)苯腈

Database IDs

• MDL Number: MFCD20265196
• PubChem SID: 164303737
• PubChem CID: 20767651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5031177
• LogD (pH = 7.4): 1.5031177
• Log P: 1.5031177
• Molar Refractivity: 47.747 cm^3
• Polarizability: 18.44401 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.533

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-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 95%; 97%