2-(4-bromophenyl)-2-hydroxybutanamide

• ChemBase ID: 239152
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: C(C(=O)N)(c1ccc(cc1)Br)(O)CC
• Canonical SMILES: CCC(c1ccc(cc1)Br)(C(=O)N)O
• InChI: InChI=1S/C10H12BrNO2/c1-2-10(14,9(12)13)7-3-5-8(11)6-4-7/h3-6,14H,2H2,1H3,(H2,12,13)
• InChIKey: HLTFSWQHCVTZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-hydroxybutanamide
• IUPAC Traditional name: 2-(4-bromophenyl)-2-hydroxybutanamide
• Synonyms: 2-(4-bromophenyl)-2-hydroxybutanamide

Database IDs

• MDL Number: MFCD16694176
• PubChem SID: 164295062
• PubChem CID: 10171492

CALCULATED PROPERTIES

• Acid pKa: 12.142853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8129338
• LogD (pH = 7.4): 1.8129262
• Log P: 1.8129339
• Molar Refractivity: 57.3861 cm^3
• Polarizability: 22.364065 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.647

Product Information

• Purity: 95%