2-(2,4-dibromo-6-methylphenoxy)acetohydrazide

• ChemBase ID: 21640
• Molecular Formular: C9H10Br2N2O2
• Molecular Mass: 337.9959
• Monoisotopic Mass: 335.91090157
• SMILES: c1(c(cc(cc1C)Br)Br)OCC(=O)NN
• Canonical SMILES: NNC(=O)COc1c(C)cc(cc1Br)Br
• InChI: InChI=1S/C9H10Br2N2O2/c1-5-2-6(10)3-7(11)9(5)15-4-8(14)13-12/h2-3H,4,12H2,1H3,(H,13,14)
• InChIKey: BMRRSUNHIWYXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dibromo-6-methylphenoxy)acetohydrazide
• IUPAC Traditional name: 2-(2,4-dibromo-6-methylphenoxy)acetohydrazide
• Synonyms: 2-(2,4-Dibromo-6-methylphenoxy)acetohydrazide

Database IDs

• MDL Number: MFCD02604498
• PubChem SID: 160984947
• PubChem CID: 3753778

CALCULATED PROPERTIES

• Acid pKa: 10.798604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2396433
• LogD (pH = 7.4): 2.2408915
• Log P: 2.2410662
• Molar Refractivity: 65.1989 cm^3
• Polarizability: 25.051237 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