2-bromobenzohydrazide

• ChemBase ID: 52267
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: C(=O)(c1c(cccc1)Br)NN
• Canonical SMILES: NNC(=O)c1ccccc1Br
• InChI: InChI=1S/C7H7BrN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)
• InChIKey: PQNLAYLOCZKPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, O-bromo
• Synonyms: 2-Bromobenzhydrazide; 2-Bromobenzhydrazide; 2-溴苯甲酰肼

Database IDs

• CAS Number: 29418-67-5
• EC Number: 249-614-2
• MDL Number: MFCD00051577
• Beilstein Number: 1941021
• PubChem SID: 162057030
• PubChem CID: 101460

CALCULATED PROPERTIES

• Acid pKa: 13.017734
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2953825
• LogD (pH = 7.4): 1.2961522
• Log P: 1.2961631
• Molar Refractivity: 47.2433 cm^3
• Polarizability: 17.480112 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C; 152-154°C

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: 98+%