1-(3-bromo-4-fluorophenyl)ethan-1-one

• ChemBase ID: 7394
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: c1(ccc(cc1Br)C(=O)C)F
• Canonical SMILES: CC(=O)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C8H6BrFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
• InChIKey: SZDWTGAORQQQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromo-4-fluorophenyl)ethanone
• Synonyms: 3′-Bromo-4′-fluoroacetophenone; 3-bromo-4-fluoroacetophenone; 3'-Bromo-4'-fluoroacetophenone; 3'-Bromo-4'-fluoroacetophenone 97%; 3'-Bromo-4'-fluoroacetophenone; 1-(3-bromo-4-fluorophenyl)ethanone; 3′-溴-4′-氟苯乙酮; 3'-溴-4'-氟苯乙酮

Database IDs

• CAS Number: 1007-15-4
• EC Number: 213-750-0
• MDL Number: MFCD00042466
• Beilstein Number: 3088698
• PubChem SID: 160970701; 24860662
• PubChem CID: 70508

CALCULATED PROPERTIES

• Acid pKa: 16.041536
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.442348
• LogD (pH = 7.4): 2.442348
• Log P: 2.442348
• Molar Refractivity: 44.3 cm^3
• Polarizability: 16.712227 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-57 °C(lit.); 53-55°C; 55 - 57°C; 55-57°C
• Boiling Point: 150°C/12mm; 150°C/12mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.689

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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

Product Information

• Purity: 95%; 96%; 97%; 98%; 98+%
• Linear Formula: BrC6H3(F)COCH3

DETAILS

Sigma Aldrich - 339679

Packaging
5, 25 g in glass bottle