2-cyano-5-methoxybenzoic acid

• ChemBase ID: 78810
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: N#Cc1ccc(cc1C(=O)O)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)C#N
• InChI: InChI=1S/C9H7NO3/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: GIVYSLAWUDQJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-5-methoxybenzoic acid
• IUPAC Traditional name: 2-cyano-5-methoxybenzoic acid
• Synonyms: 2-Cyano-5-methoxybenzoic acid

Database IDs

• CAS Number: 179028-65-0
• MDL Number: MFCD00116264
• PubChem SID: 162043573
• PubChem CID: 2774298

CALCULATED PROPERTIES

• Acid pKa: 2.6503923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4385425
• LogD (pH = 7.4): -2.174819
• Log P: 1.3292537
• Molar Refractivity: 45.499 cm^3
• Polarizability: 17.051792 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%