2-bromo-1-(4-phenylphenyl)ethan-1-one

• ChemBase ID: 83215
• Molecular Formular: C14H11BrO
• Molecular Mass: 275.14054
• Monoisotopic Mass: 273.99932697
• SMILES: O=C(c1ccc(cc1)c1ccccc1)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H11BrO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: KGHGZRVXCKCJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-phenylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-phenylphenyl)ethanone
• Synonyms: ω-Bromo-4-phenylacetophenone; 4-Phenylphenacyl bromide; 2-Bromo-4′-phenylacetophenone; α-BROMO-p-PHENYLACETOPHENONE; P-PHENYLPHENACYL BROMIDE; 2-Bromo-4'-phenylacetophenone; 4-Phenylphenacyl bromide; 4-(Bromoacetyl)biphenyl; 2-Bromo-4'-phenylacetophenone; 2-bromo-1-(4-phenylphenyl)ethan-1-one; ω-溴-4-苯基乙酰苯; 4-苯基苯甲酰甲基溴; 2-溴-4′-苯基乙酰苯; 2-溴-4'-苯基苯乙酮

Database IDs

• CAS Number: 135-73-9
• EC Number: 205-217-6
• MDL Number: MFCD00000202
• Beilstein Number: 513838
• PubChem SID: 162070334; 24846533
• PubChem CID: 67282

CALCULATED PROPERTIES

• Acid pKa: 15.496153
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9009578
• LogD (pH = 7.4): 3.9009578
• Log P: 3.9009578
• Molar Refractivity: 69.3337 cm^3
• Polarizability: 27.560139 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C; 123-125 °C(lit.); 123-127°C
• Hydrophobicity(logP): 3.722

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive; Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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

Pharmacology Properties

• Gene Information: human ... PTPN6(5777)

Product Information

• Purity: >95%; 95%; 97%
• Grade: technical grade
• Linear Formula: C6H5C6H4COCH2Br

DETAILS

MP Biomedicals - 05206133

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154892

(2-Bromo-4'-phenylacetophenone) Purity: >95% Faint yellow to light tan powder.

Sigma Aldrich - 101087

Packaging
25 g in glass bottle