4-bromobenzohydrazide

• ChemBase ID: 89844
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: N(C(=O)c1ccc(cc1)Br)N
• Canonical SMILES: NNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C7H7BrN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
• InChIKey: UYIMBYKIIMYFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, P-bromo
• Synonyms: 4-bromobenzohydrazide; 4-Bromobenzhydrazide; 4-Bromobenzhydrazide; 4-Bromobenzoic hydrazide; 4-溴苯甲酰肼; 4-溴苄肼

Database IDs

• CAS Number: 5933-32-4
• EC Number: 227-681-9
• MDL Number: MFCD00007602
• Beilstein Number: 777006
• PubChem SID: 24855423; 162076699
• PubChem CID: 22219

CALCULATED PROPERTIES

• Acid pKa: 14.228778
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.295284
• LogD (pH = 7.4): 1.2961519
• Log P: 1.2961631
• Molar Refractivity: 47.2433 cm^3
• Polarizability: 17.477228 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167 °C(lit.); 167-169°C; 167-169°C

Safety Information

• RTECS: DG4449250
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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: BrC6H4CONHNH2

DETAILS

Sigma Aldrich - 259624

Packaging
5, 25 g in glass bottle