2-bromo-2-phenylacetyl chloride

• ChemBase ID: 141062
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: c1ccc(cc1)C(C(=O)Cl)Br
• Canonical SMILES: BrC(c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C8H6BrClO/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: UDEJUBDPPQVWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-phenylacetyl chloride
• IUPAC Traditional name: 2-bromo-2-phenylacetyl chloride
• Synonyms: α-Bromophenylacetyl chloride; α-溴苯乙酰氯

Database IDs

• CAS Number: 19078-72-9
• MDL Number: MFCD00040133
• Beilstein Number: 1943234
• PubChem SID: 162235297
• PubChem CID: 598182

CALCULATED PROPERTIES

• Acid pKa: 14.555182
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9692523
• LogD (pH = 7.4): 2.9692523
• Log P: 2.9692523
• Molar Refractivity: 48.5968 cm^3
• Polarizability: 18.760103 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 80%; 80.0-120.0% (titration)
• Grade: technical
• Linear Formula: C6H5CHBrCOCl