3,4-dihydroxybenzohydrazide

• ChemBase ID: 9718
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1c(C(=O)NN)cc(c(c1)O)O
• Canonical SMILES: NNC(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C7H8N2O3/c8-9-7(12)4-1-2-5(10)6(11)3-4/h1-3,10-11H,8H2,(H,9,12)
• InChIKey: WGXWEXNJRZMIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxybenzohydrazide
• IUPAC Traditional name: 3,4-dihydroxybenzohydrazide
• Synonyms: 3,4-Dihydroxybenzhydrazide; Protocatechuic hydrazide; 3,4-Dihydroxybenzhydrazide; 3,4-二羟基苯酰肼

Database IDs

• CAS Number: 39635-11-5
• EC Number: 254-550-3
• MDL Number: MFCD00017064
• Beilstein Number: 2642968
• PubChem SID: 160973025
• PubChem CID: 586300

CALCULATED PROPERTIES

• Acid pKa: 8.395855
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.08118093
• LogD (pH = 7.4): -0.121187985
• Log P: -0.07972023
• Molar Refractivity: 43.5823 cm^3
• Polarizability: 15.870458 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268°C; ca 265°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97%; 98%