2-bromo-1-(3-fluorophenyl)ethan-1-one

• ChemBase ID: 10016
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: c1ccc(cc1C(=O)CBr)F
• Canonical SMILES: BrCC(=O)c1cccc(c1)F
• InChI: InChI=1S/C8H6BrFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
• InChIKey: ITAQNNGDCNFGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-fluorophenyl)ethanone
• Synonyms: 2-Bromo-3'-fluoroacetophenone; 2-bromo-1-(3-fluorophenyl)ethan-1-one; 3-Fluorophenacyl bromide; 2-Bromo-3′-fluoroacetophenone; 2-Bromo-3'-fluoroacetophenone; 2-Bromo-1-(3-fluorophenyl)ethan-1-one; 3-Fluorophenacyl bromide 95%; 3-氟苯乙酰溴; 2-溴-3′-氟苯乙酮

Database IDs

• CAS Number: 53631-18-8
• MDL Number: MFCD00109756
• PubChem SID: 160973323; 24885053
• PubChem CID: 2737451

CALCULATED PROPERTIES

• Acid pKa: 15.262906
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3964343
• LogD (pH = 7.4): 2.3964343
• Log P: 2.3964343
• Molar Refractivity: 44.4139 cm^3
• Polarizability: 16.6225 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-37°C; 33-37 °C
• Boiling Point: 76°C/0.09mm
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold/Store under Argon; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H6BrFO

DETAILS

Sigma Aldrich - 669482

Packaging
1, 5 g in glass bottle