2-[3-(cyanomethoxy)phenyl]acetic acid

• ChemBase ID: 244211
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N#CCOc1cc(CC(=O)O)ccc1
• Canonical SMILES: N#CCOc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C10H9NO3/c11-4-5-14-9-3-1-2-8(6-9)7-10(12)13/h1-3,6H,5,7H2,(H,12,13)
• InChIKey: DRXKNPHDLIAUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyanomethoxy)phenyl]acetic acid
• IUPAC Traditional name: [3-(cyanomethoxy)phenyl]acetic acid
• Synonyms: 2-[3-(cyanomethoxy)phenyl]acetic acid

Database IDs

• MDL Number: MFCD14658990
• PubChem SID: 164300121
• PubChem CID: 61398291

CALCULATED PROPERTIES

• Acid pKa: 3.2203867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2688656
• LogD (pH = 7.4): -2.4525318
• Log P: 0.989255
• Molar Refractivity: 48.8927 cm^3
• Polarizability: 18.762463 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.318

Product Information

• Purity: 95%