2-(2-bromo-4-tert-butylphenoxy)acetohydrazide

• ChemBase ID: 21660
• Molecular Formular: C12H17BrN2O2
• Molecular Mass: 301.17958
• Monoisotopic Mass: 300.04733979
• SMILES: C(=O)(NN)COc1c(cc(C(C)(C)C)cc1)Br
• Canonical SMILES: NNC(=O)COc1ccc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C12H17BrN2O2/c1-12(2,3)8-4-5-10(9(13)6-8)17-7-11(16)15-14/h4-6H,7,14H2,1-3H3,(H,15,16)
• InChIKey: QGGHZQNHHOZQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-tert-butylphenoxy)acetohydrazide
• IUPAC Traditional name: 2-(2-bromo-4-tert-butylphenoxy)acetohydrazide
• Synonyms: 2-[2-Bromo-4-(tert-butyl)phenoxy]acetohydrazide

Database IDs

• MDL Number: MFCD03916518
• PubChem SID: 160984967
• PubChem CID: 965874

CALCULATED PROPERTIES

• Acid pKa: 11.675654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5025299
• LogD (pH = 7.4): 2.5039098
• Log P: 2.5039485
• Molar Refractivity: 71.2008 cm^3
• Polarizability: 27.423712 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false