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

• ChemBase ID: 70082
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: C(=O)(C)c1c(cccc1)Br
• Canonical SMILES: CC(=O)c1ccccc1Br
• InChI: InChI=1S/C8H7BrO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
• InChIKey: PIMNFNXBTGPCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)ethan-1-one
• IUPAC Traditional name: ethanone, 1-(2-bromophenyl)-
• Synonyms: 2'-Bromoacetophenone; 1-(2-Bromophenyl)ethan-1-one; 2'-Bromoacetophenone 98%; 1-Acetyl-2-bromobenzene; 2′-Bromoacetophenone; 2'-Bromoacetophenone; 1-乙酰基-2-溴苯; 2′-溴苯乙酮; 2'-溴苯乙酮

Database IDs

• CAS Number: 2142-69-0
• EC Number: 218-398-1
• MDL Number: MFCD00000067
• Beilstein Number: 1931534
• PubChem SID: 162035807; 24851070
• PubChem CID: 75060

CALCULATED PROPERTIES

• Acid pKa: 15.688694
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.299646
• LogD (pH = 7.4): 2.299646
• Log P: 2.299646
• Molar Refractivity: 44.0836 cm^3
• Polarizability: 16.863117 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117°C/12mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.476; 1.476 g/mL at 25 °C(lit.)
• Refractive Index: 1.568; 1.5680; n20/D 1.568(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: BrC6H4COCH3

DETAILS

Sigma Aldrich - 183695

Packaging
5, 25 g in glass bottle