4-[(1E)-(methoxyimino)methyl]benzoic acid

• ChemBase ID: 234131
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(c1ccc(/C=N/OC)cc1)O
• Canonical SMILES: CO/N=C/c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H9NO3/c1-13-10-6-7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H,11,12)/b10-6+
• InChIKey: GOJYSIUTEMBHIG-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-(methoxyimino)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1E)-(methoxyimino)methyl]benzoic acid
• Synonyms: 4-[(methoxyimino)methyl]benzoic acid

Database IDs

• CAS Number: 61471-43-0
• MDL Number: MFCD05262734
• PubChem SID: 164290041
• PubChem CID: 6892928

CALCULATED PROPERTIES

• Acid pKa: 3.970967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15023793
• LogD (pH = 7.4): -1.4684727
• Log P: 1.4252769
• Molar Refractivity: 48.2022 cm^3
• Polarizability: 17.774218 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.814

Product Information

• Purity: 95%