2-bromo-3-phenylpropanoyl chloride

• ChemBase ID: 65416
• Molecular Formular: C9H8BrClO
• Molecular Mass: 247.51622
• Monoisotopic Mass: 245.94470456
• SMILES: c1cc(ccc1)CC(C(=O)Cl)Br
• Canonical SMILES: BrC(C(=O)Cl)Cc1ccccc1
• InChI: InChI=1S/C9H8BrClO/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: PLTQBSSKEGUDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-phenylpropanoyl chloride
• IUPAC Traditional name: 2-bromo-3-phenylpropanoyl chloride
• Synonyms: 2-Bromo-3-phenylpropanoyl chloride

Database IDs

• CAS Number: 42762-86-7
• MDL Number: MFCD19443915
• PubChem SID: 162031155
• PubChem CID: 263031

CALCULATED PROPERTIES

• Acid pKa: 18.014423
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2579136
• LogD (pH = 7.4): 3.2579136
• Log P: 3.2579136
• Molar Refractivity: 53.3518 cm^3
• Polarizability: 20.565474 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false