2-bromo-4-(difluoromethyl)-1-fluorobenzene

• ChemBase ID: 32071
• Molecular Formular: C7H4BrF3
• Molecular Mass: 225.0058696
• Monoisotopic Mass: 223.94484679
• SMILES: c1c(ccc(c1Br)F)C(F)F
• Canonical SMILES: FC(c1ccc(c(c1)Br)F)F
• InChI: InChI=1S/C7H4BrF3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,7H
• InChIKey: SKVRXULNDBZCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(difluoromethyl)-1-fluorobenzene
• IUPAC Traditional name: 2-bromo-4-(difluoromethyl)-1-fluorobenzene
• Synonyms: 1-Bromo-5-(difluoromethyl)-2-fluorobenzene; 2-Bromo-4-(difluoromethyl)-1-fluorobenzene

Database IDs

• CAS Number: 886509-99-5
• MDL Number: MFCD08276255
• PubChem SID: 160995378
• PubChem CID: 44631071

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2737885
• LogD (pH = 7.4): 3.2737885
• Log P: 3.2737885
• Molar Refractivity: 38.9812 cm^3
• Polarizability: 14.630505 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 190.4 °F; 88 °C
• Density: 1.675 g/mL at 25 °C
• Refractive Index: n20/D 1.497

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H4BrF3

DETAILS

Sigma Aldrich - 729973

Packaging
1 g in glass bottle