4-(cyanomethoxy)benzoic acid

• ChemBase ID: 118720
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: N#CCOc1ccc(C(=O)O)cc1
• Canonical SMILES: N#CCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H7NO3/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4H,6H2,(H,11,12)
• InChIKey: LSUOCGNVVCKCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethoxy)benzoic acid
• IUPAC Traditional name: 4-(cyanomethoxy)benzoic acid
• Synonyms: 4-(cyanomethoxy)benzoic acid

Database IDs

• MDL Number: MFCD06362480
• PubChem SID: 162098639
• PubChem CID: 2546258

CALCULATED PROPERTIES

• Acid pKa: 4.342679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17561789
• LogD (pH = 7.4): -1.9224242
• Log P: 1.0090896
• Molar Refractivity: 44.8413 cm^3
• Polarizability: 16.9101 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.027

Product Information

• Purity: 95+%