2-bromo-1-(3-chlorophenyl)ethan-1-one

• ChemBase ID: 39882
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: c1(C(=O)CBr)cc(Cl)ccc1
• Canonical SMILES: BrCC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C8H6BrClO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
• InChIKey: KJVRURZDIOVSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-chlorophenyl)ethanone
• Synonyms: 2-Bromo-1-(3-chlorophenyl)-1-ethanone; 2-BroMo-1-(3-chlorophenyl)ethanone; 2-Bromo-1-(3-chlorophenyl)ethan-1-one; 2-Bromo-3'-chloroacetophenone; 3-Chlorophenacyl bromide 97%; 3-Chlorophenacyl bromide; 2-Bromo-3′-chloroacetophenone; 3-氯苯基乙酰溴; 2-溴-3′-氯苯乙酮

Database IDs

• CAS Number: 41011-01-2
• MDL Number: MFCD00792669
• PubChem SID: 161003189; 24885128
• PubChem CID: 38738

CALCULATED PROPERTIES

• Acid pKa: 15.35282
• 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: 18.747042 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C; 39-43 °C; 40 - 42 °C; 40-42°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: > 95%; >95%; 97%
• Empirical Formula (Hill Notation): C8H6BrClO

DETAILS

Sigma Aldrich - 672823

Application
Substrate used in a one-step preparation of symmetrical 1,4-diketones in the presence of Zn-I2.1
Packaging
1, 5 g in glass bottle