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

• ChemBase ID: 90226
• Molecular Formular: C8H6Br2O
• Molecular Mass: 277.94064
• Monoisotopic Mass: 275.87853881
• SMILES: O=C(c1cc(ccc1)Br)CBr
• Canonical SMILES: BrCC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C8H6Br2O/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
• InChIKey: MZBXSQBQPJWECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-bromophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-bromophenyl)ethanone
• Synonyms: 2-bromo-1-(3-bromophenyl)-1-ethanone; 2-bromo-3'-bromoacetophenone; 2,3'-Dibromoacetophenone; 2-Bromo-1-(3-bromophenyl)ethan-1-one; 3-Bromophenacyl bromide 97%; α,3′-Dibromoacetophenone; 3-Bromophenacyl bromide; 2,3′-Dibromoacetophenone; alpha,3-Dibromoacetophenone; 2,3'-Dibromoacetophenone; α,3′-二溴苯乙酮; 3-溴苯酰甲基溴; 2,3′-二溴苯乙酮; 2,3'-二溴苯乙酮

Database IDs

• CAS Number: 18523-22-3
• MDL Number: MFCD00082698
• Beilstein Number: 775786
• PubChem SID: 162077063; 24884063
• PubChem CID: 519585

CALCULATED PROPERTIES

• Acid pKa: 15.383163
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.022485
• LogD (pH = 7.4): 3.022485
• Log P: 3.022485
• Molar Refractivity: 51.8203 cm^3
• Polarizability: 19.8446 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-52 °C(lit.); 47-52°C; 49-52°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: BrC6H4COCH2Br

DETAILS

Sigma Aldrich - 654787

Packaging
1, 5 g in glass bottle