3-bromobenzohydrazide

• ChemBase ID: 52268
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: C(=O)(c1cc(ccc1)Br)NN
• Canonical SMILES: NNC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
• InChIKey: BNAQRAZIPAHWAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzohydrazide
• IUPAC Traditional name: benzoylhydrazine, M-bromo
• Synonyms: 3-Bromobenzhydrazide; 3-Bromobenzoic hydrazide; 3-bromobenzohydrazide; 3-Bromobenzhydrazide; 3-溴苄肼; 3-溴苯酰肼

Database IDs

• CAS Number: 39115-96-3
• EC Number: 254-298-4
• MDL Number: MFCD00007600
• Beilstein Number: 1945814
• PubChem SID: 24855439; 162057031
• PubChem CID: 520941

CALCULATED PROPERTIES

• Acid pKa: 14.100428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2953074
• LogD (pH = 7.4): 1.2961522
• Log P: 1.2961631
• Molar Refractivity: 47.2433 cm^3
• Polarizability: 17.477425 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157°C; 155-156°C; 157-159 °C(lit.)
• Hydrophobicity(logP): 1.274

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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%; 98%; 98+%
• Linear Formula: BrC6H4CONHNH2

DETAILS

Sigma Aldrich - 259888

包装
5 g in glass bottle