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

• ChemBase ID: 98372
• Molecular Formular: C8H5Br2FO
• Molecular Mass: 295.9311032
• Monoisotopic Mass: 293.869117
• SMILES: O=C(c1ccc(c(c1)Br)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C8H5Br2FO/c9-4-8(12)5-1-2-7(11)6(10)3-5/h1-3H,4H2
• InChIKey: NVCNENXQUDVWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-bromo-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
• Synonyms: 3'-Bromo-4'-fluorophenacyl bromide; 3-Bromo-4-fluorophenacyl bromide; 2,3′-Dibromo-4′-fluoroacetophenone; 3-溴-4-氟苯甲酰甲基溴; 2,3′-二溴-4′-氟苯乙酮

Database IDs

• CAS Number: 435273-49-7
• MDL Number: MFCD07368759
• PubChem SID: 24885049; 162084810
• PubChem CID: 2782783

CALCULATED PROPERTIES

• Acid pKa: 15.444446
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.165187
• LogD (pH = 7.4): 3.165187
• Log P: 3.165187
• Molar Refractivity: 52.0367 cm^3
• Polarizability: 19.778494 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C; 48-52°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Empirical Formula (Hill Notation): C8H5Br2FO

DETAILS

Sigma Aldrich - 669458

Packaging
1 g in glass bottle