2-[2-bromo-4-(propan-2-yl)phenoxy]acetohydrazide

• ChemBase ID: 21659
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: C(=O)(NN)COc1c(cc(cc1)C(C)C)Br
• Canonical SMILES: NNC(=O)COc1ccc(cc1Br)C(C)C
• InChI: InChI=1S/C11H15BrN2O2/c1-7(2)8-3-4-10(9(12)5-8)16-6-11(15)14-13/h3-5,7H,6,13H2,1-2H3,(H,14,15)
• InChIKey: FKQGVAGEMMFEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-bromo-4-(propan-2-yl)phenoxy]acetohydrazide
• IUPAC Traditional name: 2-(2-bromo-4-isopropylphenoxy)acetohydrazide
• Synonyms: 2-(2-Bromo-4-isopropylphenoxy)acetohydrazide

Database IDs

• MDL Number: MFCD03876242
• PubChem SID: 160984966
• PubChem CID: 969004

CALCULATED PROPERTIES

• Molar Refractivity: 66.7257 cm^3
• Polarizability: 25.60631 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.586528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2024825
• LogD (pH = 7.4): 2.203858
• Log P: 2.2039013

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false