2-(cyanomethoxy)-5-methoxybenzoic acid

• ChemBase ID: 272756
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1(C(=O)O)c(ccc(c1)OC)OCC#N
• Canonical SMILES: N#CCOc1ccc(cc1C(=O)O)OC
• InChI: InChI=1S/C10H9NO4/c1-14-7-2-3-9(15-5-4-11)8(6-7)10(12)13/h2-3,6H,5H2,1H3,(H,12,13)
• InChIKey: FXNYHSGHVJWGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanomethoxy)-5-methoxybenzoic acid
• IUPAC Traditional name: 2-(cyanomethoxy)-5-methoxybenzoic acid
• Synonyms: 2-(cyanomethoxy)-5-methoxybenzoic acid

Database IDs

• MDL Number: MFCD11618477
• PubChem SID: 164328666
• PubChem CID: 20163693

CALCULATED PROPERTIES

• Acid pKa: 3.4245005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2127093
• LogD (pH = 7.4): -2.5451732
• Log P: 0.8514184
• Molar Refractivity: 51.3045 cm^3
• Polarizability: 19.465988 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.569

Product Information

• Purity: 95%