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

• ChemBase ID: 70590
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: C(=O)(CBr)c1ccc(cc1)C
• Canonical SMILES: BrCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
• InChIKey: KRVGXFREOJHJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-methylphenyl)ethanone
• Synonyms: 2-Bromo-4′-methylacetophenone; 2-Bromo-1-(p-tolyl)ethanone; 2-bromo-1-(4-methylphenyl)ethan-1-one; 4-Methylphenacyl Bromide; 2-Bromo-1-(4-methylphenyl)ethanone; Bromomethyl p-Tolyl Ketone; NSC 63192; 2-Bromo-4'-methylacetophenone; alpha-Bromo-4-methylacetophenone; 2-Bromo-4'-methylacetophenone; 2-Bromo-4'-methylacetophenone; 4-Methylphenacyl bromide; 2-溴-4′-甲基苯乙酮; 2-溴-4'-甲基苯乙酮

Database IDs

• CAS Number: 1150114-82-1; 619-41-0
• EC Number: 210-595-0
• MDL Number: MFCD00000203
• Beilstein Number: 607041
• PubChem SID: 162036305; 24849819
• PubChem CID: 69272

CALCULATED PROPERTIES

• Acid pKa: 15.644492
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7671537
• LogD (pH = 7.4): 2.7671537
• Log P: 2.7671537
• Molar Refractivity: 49.2387 cm^3
• Polarizability: 18.515863 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White to Pale Orange Solid
• Melting Point: 45 - 49°C; 45-49 °C(lit.); 50-52°C; 50-54°C; 53-55°C
• Boiling Point: 105 °C/0.1 mmHg(lit.); 105°C/0.1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.333

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 95%; 95+%; 97%; 98%
• Linear Formula: CH3C6H4COCH2Br

DETAILS

Sigma Aldrich - 159530

Packaging
5, 25, 100 g in glass bottle