2-(2-bromophenoxy)acetohydrazide

• ChemBase ID: 27185
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: C(=O)(NN)COc1c(Br)cccc1
• Canonical SMILES: NNC(=O)COc1ccccc1Br
• InChI: InChI=1S/C8H9BrN2O2/c9-6-3-1-2-4-7(6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
• InChIKey: XFDKPYSTAWRPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenoxy)acetohydrazide
• IUPAC Traditional name: 2-(2-bromophenoxy)acetohydrazide
• Synonyms: 2-(2-Bromophenoxy)acetohydrazide

Database IDs

• CAS Number: 328085-17-2
• MDL Number: MFCD01162492
• PubChem SID: 160990492
• PubChem CID: 789290

CALCULATED PROPERTIES

• Acid pKa: 11.213049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9574711
• LogD (pH = 7.4): 0.9587853
• Log P: 0.95889217
• Molar Refractivity: 52.5349 cm^3
• Polarizability: 20.24559 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false