methyl 2-(4-cyanophenyl)acetate

• ChemBase ID: 70953
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=O)(Cc1ccc(cc1)C#N)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C10H9NO2/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5H,6H2,1H3
• InChIKey: OHTZXQYRHDVXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-cyanophenyl)acetate
• IUPAC Traditional name: methyl 2-(4-cyanophenyl)acetate
• Synonyms: Methyl (4-cyanophenyl)acetate

Database IDs

• CAS Number: 52798-01-3
• MDL Number: MFCD02181140
• PubChem SID: 162036661
• PubChem CID: 1512619

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: 18.446083 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+%