4-[(1E)-(hydroxyimino)methyl]benzene-1,2-diol

• ChemBase ID: 302509
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1cc(c(cc1/C=N/O)O)O
• Canonical SMILES: O/N=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C7H7NO3/c9-6-2-1-5(4-8-11)3-7(6)10/h1-4,9-11H/b8-4+
• InChIKey: NUFMSECAGOXHAV-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-(hydroxyimino)methyl]benzene-1,2-diol
• IUPAC Traditional name: 4-[(1E)-(hydroxyimino)methyl]benzene-1,2-diol
• Synonyms: 3,4-Dihydroxybenzaldoxime; 3,4-二羟基苯甲醛肟

Database IDs

• CAS Number: 3343-59-7
• MDL Number: MFCD01070622
• Beilstein Number: 3126402

CALCULATED PROPERTIES

• Acid pKa: 7.9583683
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0864491
• LogD (pH = 7.4): 0.98215103
• Log P: 1.0880973
• Molar Refractivity: 40.4255 cm^3
• Polarizability: 14.828438 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%