2-bromo-1,2-diphenylethan-1-one

• ChemBase ID: 145090
• Molecular Formular: C14H11BrO
• Molecular Mass: 275.14054
• Monoisotopic Mass: 273.99932697
• SMILES: c1ccc(cc1)C(C(=O)c1ccccc1)Br
• Canonical SMILES: BrC(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H11BrO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13H
• InChIKey: ZFFBIQMNKOJDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,2-diphenylethan-1-one
• IUPAC Traditional name: 2-bromo-1,2-diphenylethanone
• Synonyms: 2-Bromo-2-phenylacetophenone; Desyl bromide; 2-溴-2-苯基苯乙酮; 2-溴-2-苯基乙酰苯

Database IDs

• CAS Number: 1484-50-0
• EC Number: 216-057-1
• MDL Number: MFCD00000136
• PubChem SID: 162239300; 24855632
• PubChem CID: 102630

CALCULATED PROPERTIES

• Acid pKa: 14.813346
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1901617
• LogD (pH = 7.4): 4.1901617
• Log P: 4.1901617
• Molar Refractivity: 68.5554 cm^3
• Polarizability: 26.251707 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-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: C6H5CH(Br)COC6H5

DETAILS

Sigma Aldrich - 258156

Packaging
5 g in glass bottle