2-(4-bromophenyl)acetyl chloride

• ChemBase ID: 144334
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: c1cc(ccc1CC(=O)Cl)Br
• Canonical SMILES: ClC(=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C8H6BrClO/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2
• InChIKey: VQVBNWUUKLBHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)acetyl chloride
• IUPAC Traditional name: 2-(4-bromophenyl)acetyl chloride
• Synonyms: 4-Bromophenylacetyl chloride

Database IDs

• CAS Number: 37859-24-8
• MDL Number: MFCD00126842
• PubChem SID: 162238549
• PubChem CID: 181552

CALCULATED PROPERTIES

• Acid pKa: 15.111208
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9130764
• LogD (pH = 7.4): 2.9130764
• Log P: 2.9130764
• Molar Refractivity: 48.8469 cm^3
• Polarizability: 18.841007 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.573 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6BrClO

DETAILS

Sigma Aldrich - 740438

Packaging
1, 5 g in glass bottle