2-bromo-1-(2-chlorophenyl)ethan-1-one

• ChemBase ID: 40691
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: c1(C(=O)CBr)c(Cl)cccc1
• Canonical SMILES: BrCC(=O)c1ccccc1Cl
• InChI: InChI=1S/C8H6BrClO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
• InChIKey: WZWWEVCLPKAQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-chlorophenyl)ethanone
• Synonyms: 2-Bromo-1-(2-chlorophenyl)ethanone; o-Chlorophenacyl Bromide; Bromomethyl 2-Chlorophenyl Ketone; 2'-Chloro-2-bromoacetophenone; 2-Chlorophenacyl bromide; 2-Bromo-2'-chloroacetophenone; 2-Bromo-2'-chloroacetophenone; 2-BroMo-1-(2-chlorophenyl)ethanone; 2-Bromo-1-(2-chlorophenyl)-1-ethanone; 2-Bromo-2'-chloroacetophenone; 2-Bromo-1-(2-chlorophenyl)ethan-1-one; 2-Chlorophenacyl bromide, tech; 2-Bromo-2′-chloroacetophenone; 2-bromo-1-(2-chlorophenyl)ethan-1-one; 2-溴-2'-氯苯乙酮; 2-溴-2′-氯苯乙酮

Database IDs

• CAS Number: 5000-66-8
• MDL Number: MFCD00832993
• PubChem SID: 162045454; 24881514
• PubChem CID: 2735785

CALCULATED PROPERTIES

• Acid pKa: 15.003739
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.857777
• LogD (pH = 7.4): 2.857777
• Log P: 2.857777
• Molar Refractivity: 49.0023 cm^3
• Polarizability: 18.760376 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid
• Melting Point: 107 - 108°C; Oil
• Boiling Point: 105 °C/1 mmHg(lit.); 105°C/1mm; 162-166°C/20mm
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.602; 1.602 g/mL at 25 °C(lit.)
• Refractive Index: 1.5910; n20/D 1.590(lit.)
• Hydrophobicity(logP): 2.363

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere; Store under N2 at 4°C
• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2922; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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
• RID/ADR: UN 2922 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: > 95%; >95%; 90%; 95%; 98%; TECH
• Linear Formula: ClC6H4COCH2Br

DETAILS

Sigma Aldrich - 594482

Packaging
1, 5 g in glass bottle