2-(4-bromophenoxy)acetohydrazide

• ChemBase ID: 21636
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: C(=O)(NN)COc1ccc(Br)cc1
• Canonical SMILES: NNC(=O)COc1ccc(cc1)Br
• InChI: InChI=1S/C8H9BrN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
• InChIKey: RKZQWMLTVDXDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)acetohydrazide
• IUPAC Traditional name: 2-(4-bromophenoxy)acetohydrazide
• Synonyms: 2-(4-Bromophenoxy)acetohydrazide; (4-Bromo-phenoxy)-acetic acid hydrazide

Database IDs

• CAS Number: 16738-00-4
• MDL Number: MFCD00245243
• PubChem SID: 160984943
• PubChem CID: 692241

CALCULATED PROPERTIES

• Acid pKa: 11.214324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9574721
• LogD (pH = 7.4): 0.95881385
• Log P: 0.95889217
• Molar Refractivity: 52.5349 cm^3
• Polarizability: 20.238523 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.212

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%