2-(cyanomethoxy)benzoic acid

• ChemBase ID: 262247
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(C(=O)O)c(OCC#N)cccc1
• Canonical SMILES: N#CCOc1ccccc1C(=O)O
• InChI: InChI=1S/C9H7NO3/c10-5-6-13-8-4-2-1-3-7(8)9(11)12/h1-4H,6H2,(H,11,12)
• InChIKey: BGCVCJBIFBISFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanomethoxy)benzoic acid
• IUPAC Traditional name: 2-(cyanomethoxy)benzoic acid
• Synonyms: 2-(cyanomethoxy)benzoic acid

Database IDs

• MDL Number: MFCD09813416
• PubChem SID: 164318157
• PubChem CID: 19846254

CALCULATED PROPERTIES

• Acid pKa: 3.6897633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7996067
• LogD (pH = 7.4): -2.300479
• Log P: 1.0090896
• Molar Refractivity: 44.8413 cm^3
• Polarizability: 16.91274 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.578

Product Information

• Purity: 95%