4-(cyanomethoxy)-3-methoxybenzoic acid

• ChemBase ID: 251161
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: C(=O)(c1cc(c(cc1)OCC#N)OC)O
• Canonical SMILES: N#CCOc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C10H9NO4/c1-14-9-6-7(10(12)13)2-3-8(9)15-5-4-11/h2-3,6H,5H2,1H3,(H,12,13)
• InChIKey: WBONNLLXLQNLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethoxy)-3-methoxybenzoic acid
• IUPAC Traditional name: 4-(cyanomethoxy)-3-methoxybenzoic acid
• Synonyms: 4-(cyanomethoxy)-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD06371773
• PubChem SID: 164307071
• PubChem CID: 2459127

CALCULATED PROPERTIES

• Acid pKa: 4.119835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5434088
• LogD (pH = 7.4): -2.2349474
• Log P: 0.8514184
• Molar Refractivity: 51.3045 cm^3
• Polarizability: 19.465641 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.649

Product Information

• Purity: 95%