2-bromo-1-(3,4-dichlorophenyl)ethan-1-one

• ChemBase ID: 78806
• Molecular Formular: C8H5BrCl2O
• Molecular Mass: 267.9347
• Monoisotopic Mass: 265.89008214
• SMILES: O=C(c1cc(c(cc1)Cl)Cl)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H5BrCl2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
• InChIKey: PAKFHEFMTRCFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,4-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,4-dichlorophenyl)ethanone
• Synonyms: 2-Bromo-1-(3,4-dichlorophenyl)ethan-1-one; 3,4-Dichlorophenacyl bromide; 2-bromo-1-(3,4-dichlorophenyl)ethan-1-one; 2-Bromo-3',4'-dichloroacetophenone; 2-Bromo-3',4'-dichloroacetophenone; 3,4-Dichlorophenacyl bromide; 2-Bromo-3′,4′-dichloroacetophenone; 2-溴-3',4'-二氯苯乙酮; 3,4-二氯苯酰甲基溴; 2-溴-3′,4′-二氯苯乙酮

Database IDs

• CAS Number: 18171-59-0; 2632-10-2
• EC Number: 000-000-0
• MDL Number: MFCD00051581
• Beilstein Number: 511981
• PubChem SID: 24884616; 162043569
• PubChem CID: 244751

CALCULATED PROPERTIES

• Acid pKa: 15.348968
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4618218
• LogD (pH = 7.4): 3.4618218
• Log P: 3.4618218
• Molar Refractivity: 53.8071 cm^3
• Polarizability: 20.764427 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C; 54-55°C; 55-58°C; 56-60 °C
• Hydrophobicity(logP): 3.242

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2811; UN1759
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 25-36; 34
• Safety Statements: 26-36/37/39-46; 26-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H5BrCl2O

DETAILS

Sigma Aldrich - 663174

Packaging
5, 25 g in glass bottle