1-[4-(4-bromophenyl)phenyl]ethan-1-one

• ChemBase ID: 86511
• Molecular Formular: C14H11BrO
• Molecular Mass: 275.14054
• Monoisotopic Mass: 273.99932697
• SMILES: O=C(c1ccc(cc1)c1ccc(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H11BrO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,1H3
• InChIKey: UUVKNCRMWPNBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-bromophenyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-bromophenyl)phenyl]ethanone
• Synonyms: 4-Acetyl-4'-bromobiphenyl; 4'-(4-Bromophenyl)acetophenone; 1-(4'-Bromobiphenyl-4-yl)ethan-1-one; 4'-(4-Bromophenyl)acetophenone; 4-Acetyl-4'-bromobiphenyl 98%; 4-Acetyl-4'-bromobiphenyl 90%; 4′-(4-Bromophenyl)acetophenone; 4-Acetyl-4'-broMobiphenyl; 4'-(4-溴苯基)苯乙酮; 4′-(4-溴苯基)苯乙酮

Database IDs

• CAS Number: 5731-01-1
• EC Number: 227-236-9
• MDL Number: MFCD00143242
• Beilstein Number: 2048590
• PubChem SID: 162073627; 24883094
• PubChem CID: 79806

CALCULATED PROPERTIES

• Acid pKa: 16.090958
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9468713
• LogD (pH = 7.4): 3.9468713
• Log P: 3.9468713
• Molar Refractivity: 69.2198 cm^3
• Polarizability: 27.654606 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C; 129-133 °C(lit.); 129-133°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-51/53
• Safety Statements: 26-36-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H411
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H11BrO

DETAILS

Sigma Aldrich - 640468

Packaging
25, 100 g in glass bottle