1-(3-bromophenyl)ethan-1-one

• ChemBase ID: 69534
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: C(=O)(C)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(=O)C
• InChI: InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
• InChIKey: JYAQYXOVOHJRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)ethan-1-one
• IUPAC Traditional name: M-bromoacetophenone
• Synonyms: 1-Acetyl-3-bromobenzene; 3'-Bromoacetophenone; m-BROMOACETOPHENONE; 3′-Bromoacetophenone; 3'-Bromoacetophenone; 1-乙酰基-3-溴苯; 3′-溴苯乙酮; 3'-溴苯乙酮

Database IDs

• CAS Number: 2142-63-4
• EC Number: 218-396-0
• MDL Number: MFCD00000083
• Beilstein Number: 507599
• PubChem SID: 24891844; 162035260
• PubChem CID: 16502

CALCULATED PROPERTIES

• Acid pKa: 15.98029
• 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: 16.860521 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7-8°C; 7-8°C; 8-11 °C(lit.)
• Boiling Point: 79-81°C/2mm; 79-81°C/2mm
• Flash Point: 112 °C; 112°C; 114°C(237°F); 233.6 °F
• Density: 1.498; 1.505; 1.505 g/mL at 25 °C(lit.)
• Refractive Index: 1.5750; n20/D 1.576(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: false; 是
• 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%; 98+%; 99%
• Grade: ReagentPlus®
• Linear Formula: BrC6H4COCH3

DETAILS

MP Biomedicals - 05214371

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B56358

Packaging
5, 25, 100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC