methyl 3-(cyanomethyl)benzoate

• ChemBase ID: 52981
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(cccc(c1)CC#N)C(=O)OC
• Canonical SMILES: N#CCc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,7H,5H2,1H3
• InChIKey: XSNUGLQVCGENEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyanomethyl)benzoate
• IUPAC Traditional name: methyl 3-(cyanomethyl)benzoate
• Synonyms: Methyl 3-(cyanomethyl)benzoate

Database IDs

• CAS Number: 68432-92-8
• MDL Number: MFCD07783720
• PubChem SID: 162057744
• PubChem CID: 10821136

CALCULATED PROPERTIES

• Acid pKa: 13.089128
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6724199
• LogD (pH = 7.4): 1.6724191
• Log P: 1.6724199
• Molar Refractivity: 48.3702 cm^3
• Polarizability: 18.27261 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%