methyl 2-(2-cyanophenyl)acetate

• ChemBase ID: 813074
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: O(C(=O)Cc1c(cccc1)C#N)C
• Canonical SMILES: COC(=O)Cc1ccccc1C#N
• InChI: InChI=1S/C10H9NO2/c1-13-10(12)6-8-4-2-3-5-9(8)7-11/h2-5H,6H2,1H3
• InChIKey: MBLNSABLVSWAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-cyanophenyl)acetate
• IUPAC Traditional name: methyl 2-(2-cyanophenyl)acetate
• Synonyms: METHYL (2-CYANOPHENYL)ACETATE

Database IDs

• CAS Number: 20921-96-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6129843
• LogD (pH = 7.4): 1.6129843
• Log P: 1.6129843
• Molar Refractivity: 47.8563 cm^3
• Polarizability: 18.446394 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%