2-[4-(cyanomethyl)phenoxy]acetic acid

• ChemBase ID: 264018
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N#CCc1ccc(OCC(=O)O)cc1
• Canonical SMILES: N#CCc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C10H9NO3/c11-6-5-8-1-3-9(4-2-8)14-7-10(12)13/h1-4H,5,7H2,(H,12,13)
• InChIKey: YMTHHVYLFBCCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyanomethyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(cyanomethyl)phenoxyacetic acid
• Synonyms: 2-[4-(cyanomethyl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD09047257
• PubChem SID: 164319928
• PubChem CID: 16774849

CALCULATED PROPERTIES

• Acid pKa: 3.1219919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3609582
• LogD (pH = 7.4): -2.468933
• Log P: 0.989255
• Molar Refractivity: 48.8927 cm^3
• Polarizability: 18.762041 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.772

Product Information

• Purity: 95%