3-hydroxybenzohydrazide

• ChemBase ID: 52452
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(c1cc(ccc1)O)NN
• Canonical SMILES: NNC(=O)c1cccc(c1)O
• InChI: InChI=1S/C7H8N2O2/c8-9-7(11)5-2-1-3-6(10)4-5/h1-4,10H,8H2,(H,9,11)
• InChIKey: OACGSLLKFCMXSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, M-hydroxy
• Synonyms: 3-Hydroxybenzoic hydrazide; 3-Hydroxybenzhydrazide; 3-hydroxybenzohydrazide; 3-Hydroxybenzoic hydrazide; 3-Hydroxybenzhydrazide; 3-羟基苯酰肼

Database IDs

• CAS Number: 5818-06-4
• EC Number: 227-389-1
• MDL Number: MFCD00014759
• Beilstein Number: 638933
• PubChem SID: 24870457; 162057215
• PubChem CID: 79889

CALCULATED PROPERTIES

• Acid pKa: 8.79147
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.22277203
• LogD (pH = 7.4): 0.20666496
• Log P: 0.2238451
• Molar Refractivity: 41.6014 cm^3
• Polarizability: 15.213758 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C; 157-159°C; 158-161 °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: 98%; 98+%
• Linear Formula: HOC6H4CONHNH2

DETAILS

Sigma Aldrich - 468010

Packaging
5 g in glass bottle