2,4-dihydroxybenzohydrazide

• ChemBase ID: 9717
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(cc(cc1)O)O)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C7H8N2O3/c8-9-7(12)5-2-1-4(10)3-6(5)11/h1-3,10-11H,8H2,(H,9,12)
• InChIKey: GOPUHTXVZGIOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxybenzohydrazide
• IUPAC Traditional name: 2,4-dihydroxybenzohydrazide
• Synonyms: 2,4-Dihydroxybenzhydrazide; 2,4-Dihydroxybenzoic acid, hydrazide; 2,4-Dihydroxybenzhydrazide; 2,4-二羟基苯酰肼

Database IDs

• CAS Number: 13221-86-8
• MDL Number: MFCD00017053
• Beilstein Number: 2641320
• PubChem SID: 24878343; 160973024
• PubChem CID: 166785

CALCULATED PROPERTIES

• Acid pKa: 7.9616165
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.56837595
• LogD (pH = 7.4): 0.46481907
• Log P: 0.5702798
• Molar Refractivity: 43.5823 cm^3
• Polarizability: 15.871027 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-242°C; 240-242°C; 247-250 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: (OH)2C6H3CONHNH2

DETAILS

Sigma Aldrich - 538582

Packaging
25 g in glass bottle