2-(4-bromophenyl)acetohydrazide

• ChemBase ID: 25804
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(NN)Cc1ccc(Br)cc1
• Canonical SMILES: NNC(=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C8H9BrN2O/c9-7-3-1-6(2-4-7)5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
• InChIKey: CAVXKYRRHDMKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)acetohydrazide
• IUPAC Traditional name: 2-(4-bromophenyl)acetohydrazide
• Synonyms: 2-(4-Bromophenyl)acetohydrazide

Database IDs

• CAS Number: 57676-50-3
• MDL Number: MFCD02612352
• PubChem SID: 160989111
• PubChem CID: 26741

CALCULATED PROPERTIES

• Acid pKa: 11.789371
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2745544
• LogD (pH = 7.4): 1.2762822
• Log P: 1.2763284
• Molar Refractivity: 51.2947 cm^3
• Polarizability: 19.480398 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false