2-(3-bromophenoxy)acetohydrazide

• ChemBase ID: 230483
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: C(=O)(NN)COc1cc(Br)ccc1
• Canonical SMILES: NNC(=O)COc1cccc(c1)Br
• InChI: InChI=1S/C8H9BrN2O2/c9-6-2-1-3-7(4-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
• InChIKey: WCLRUQSYBWYTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxy)acetohydrazide
• IUPAC Traditional name: 2-(3-bromophenoxy)acetohydrazide
• Synonyms: (3-Bromo-phenoxy)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD02081890
• PubChem SID: 164286393
• PubChem CID: 702310

CALCULATED PROPERTIES

• Acid pKa: 11.215153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9574721
• LogD (pH = 7.4): 0.95881397
• Log P: 0.95889217
• Molar Refractivity: 52.5349 cm^3
• Polarizability: 20.238829 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.212

Product Information

• Purity: 95%