3-aminobenzohydrazide

• ChemBase ID: 251104
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C(=O)(c1cc(N)ccc1)NN
• Canonical SMILES: NNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)
• InChIKey: JSIVTKBYJLGBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzohydrazide
• IUPAC Traditional name: 3-aminobenzoylhydrazine
• Synonyms: 3-Aminobenzhydrazide; 3-aminobenzohydrazide; 3-氨基苯甲酰肼

Database IDs

• CAS Number: 14062-34-1
• EC Number: 237-907-8
• MDL Number: MFCD00017067
• Beilstein Number: 2090097
• PubChem SID: 164307014
• PubChem CID: 84178

CALCULATED PROPERTIES

• Acid pKa: 14.5901375
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.30441093
• LogD (pH = 7.4): -0.3015521
• Log P: -0.30151555
• Molar Refractivity: 44.3209 cm^3
• Polarizability: 15.733023 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C; 91 - 93°C
• Hydrophobicity(logP): -0.642

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95%; 97%