2-(2-bromophenyl)acetyl chloride

• ChemBase ID: 148843
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: c1ccc(c(c1)CC(=O)Cl)Br
• Canonical SMILES: ClC(=O)Cc1ccccc1Br
• InChI: InChI=1S/C8H6BrClO/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2
• InChIKey: RFPBUXOVSZEMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)acetyl chloride
• IUPAC Traditional name: 2-(2-bromophenyl)acetyl chloride
• Synonyms: 2-Bromophenylacetyl chloride; 2-溴苯乙酰氯

Database IDs

• CAS Number: 55116-09-1
• MDL Number: MFCD01863517
• PubChem SID: 162243016; 24871821
• PubChem CID: 4138386

CALCULATED PROPERTIES

• Acid pKa: 14.441344
• 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: 18.84173 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 186 °C(lit.)
• Density: 1.57 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.573(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: BrC6H4CH2COCl

DETAILS

Sigma Aldrich - 482323

Packaging
5, 25 mL in glass bottle