2-(4-bromo-3-methylphenoxy)acetohydrazide

• ChemBase ID: 21642
• Molecular Formular: C9H11BrN2O2
• Molecular Mass: 259.09984
• Monoisotopic Mass: 258.0003896
• SMILES: C(=O)(NN)COc1cc(c(cc1)Br)C
• Canonical SMILES: NNC(=O)COc1ccc(c(c1)C)Br
• InChI: InChI=1S/C9H11BrN2O2/c1-6-4-7(2-3-8(6)10)14-5-9(13)12-11/h2-4H,5,11H2,1H3,(H,12,13)
• InChIKey: WJFMBPHBKJWQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-methylphenoxy)acetohydrazide
• IUPAC Traditional name: 2-(4-bromo-3-methylphenoxy)acetohydrazide
• Synonyms: 2-(4-Bromo-3-methylphenoxy)acetohydrazide

Database IDs

• MDL Number: MFCD01001353
• PubChem SID: 160984949
• PubChem CID: 730702

CALCULATED PROPERTIES

• Acid pKa: 11.390178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4708942
• LogD (pH = 7.4): 1.4722553
• Log P: 1.4723135
• Molar Refractivity: 57.5761 cm^3
• Polarizability: 21.976843 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