methyl 4-[(1E)-(hydroxyimino)methyl]benzoate

• ChemBase ID: 231922
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(c1ccc(/C=N/O)cc1)OC
• Canonical SMILES: O/N=C/c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C9H9NO3/c1-13-9(11)8-4-2-7(3-5-8)6-10-12/h2-6,12H,1H3/b10-6+
• InChIKey: VVHXCSFDEMZQFY-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(1E)-(hydroxyimino)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(1E)-(hydroxyimino)methyl]benzoate
• Synonyms: 4-(Hydroxyimino-methyl)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD02060971
• PubChem SID: 164287832
• PubChem CID: 6906289

CALCULATED PROPERTIES

• Acid pKa: 7.493861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6942049
• LogD (pH = 7.4): 1.4435415
• Log P: 1.698705
• Molar Refractivity: 48.489 cm^3
• Polarizability: 18.018398 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%