1-cyanoethyl benzoate

• ChemBase ID: 240344
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=O)(OC(C#N)C)c1ccccc1
• Canonical SMILES: CC(OC(=O)c1ccccc1)C#N
• InChI: InChI=1S/C10H9NO2/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-6,8H,1H3
• InChIKey: BZGABXLMIUKVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanoethyl benzoate
• IUPAC Traditional name: 1-cyanoethyl benzoate
• Synonyms: 1-cyanoethyl benzoate

Database IDs

• MDL Number: MFCD22392120
• PubChem SID: 164296254
• PubChem CID: 285242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0814192
• LogD (pH = 7.4): 2.0814192
• Log P: 2.0814192
• Molar Refractivity: 47.6411 cm^3
• Polarizability: 18.277098 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%