2-[2-(cyanomethyl)phenyl]acetic acid

• ChemBase ID: 247395
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N#CCc1c(CC(=O)O)cccc1
• Canonical SMILES: N#CCc1ccccc1CC(=O)O
• InChI: InChI=1S/C10H9NO2/c11-6-5-8-3-1-2-4-9(8)7-10(12)13/h1-4H,5,7H2,(H,12,13)
• InChIKey: UKCCBEOBXVCQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyanomethyl)phenyl]acetic acid
• IUPAC Traditional name: [2-(cyanomethyl)phenyl]acetic acid
• Synonyms: 2-[2-(cyanomethyl)phenyl]acetic acid

Database IDs

• MDL Number: MFCD20641256
• PubChem SID: 164303305
• PubChem CID: 21644459

CALCULATED PROPERTIES

• Acid pKa: 2.6971922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4221127
• LogD (pH = 7.4): -2.194584
• Log P: 1.3066913
• Molar Refractivity: 47.6525 cm^3
• Polarizability: 18.049643 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%