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

• ChemBase ID: 32928
• Molecular Formular: C7H4BrF3
• Molecular Mass: 225.0058696
• Monoisotopic Mass: 223.94484679
• SMILES: c1(c(cc(cc1)Br)F)C(F)F
• Canonical SMILES: Brc1ccc(c(c1)F)C(F)F
• InChI: InChI=1S/C7H4BrF3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,7H
• InChIKey: WRTTUKLMUOEXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(difluoromethyl)-2-fluorobenzene
• IUPAC Traditional name: 4-bromo-1-(difluoromethyl)-2-fluorobenzene
• Synonyms: 4-Bromo-1-(difluoromethyl)-2-fluorobenzene; 4-bromo-1-difluoromethyl-2-fluorobenzene; 4-Bromo-1-(difluoromethyl)-2-fluorobenzene; 4-Bromo-1-(difluoromethyl)-2-fluorobenzene; 4-Bromo-alpha,alpha,2-trifluorotoluene; 4-Bromo-2-fluorobenzal fluoride

Database IDs

• CAS Number: 749932-17-0
• MDL Number: MFCD06657963
• PubChem SID: 160996235
• PubChem CID: 2761182

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: 14.624308 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C
• Density: 1.676 g/mL at 25 °C
• Refractive Index: n20/D 1.495

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H4BrF3

DETAILS

Sigma Aldrich - 730475

Packaging
1 g in glass bottle