4-bromo-1-fluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 6904
• Molecular Formular: C7H3BrF4
• Molecular Mass: 242.9963328
• Monoisotopic Mass: 241.93542498
• SMILES: c1(ccc(c(c1)C(F)(F)F)F)Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C7H3BrF4/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
• InChIKey: AJLIJYGWAXPEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-fluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-1-fluoro-2-(trifluoromethyl)benzene
• Synonyms: 5-Bromo-2-fluorobenzotrifluoride; 1-Bromo-4-fluoro-3-(trifluoromethyl)benzene; 4-Fluoro-3-(trifluoromethyl)bromobenzene; 4-bromo-1-fluoro-2-(trifluoromethyl)benzene; 2-Fluoro-5-bromobenzotrifluoride; 5-Bromo-2-fluorobenzotrifluoride 97%; 5-Bromo-2-fluorobenzotrifluoride; 5-溴-2-氟三氟甲苯

Database IDs

• CAS Number: 393-37-3
• MDL Number: MFCD00042493
• Beilstein Number: 2643550
• PubChem SID: 24878962; 160970211
• PubChem CID: 2736325

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.762549
• LogD (pH = 7.4): 3.762549
• Log P: 3.762549
• Molar Refractivity: 39.8709 cm^3
• Polarizability: 14.644924 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80 °C/50 mmHg(lit.); 79-80°C/50mm; 79-80°C/50mm; 80°C/50mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.72; 1.72 g/mL at 25 °C(lit.); 1.720
• Refractive Index: 1.46; 1.4600; n20/D 1.462(lit.)
• Hydrophobicity(logP): 4.031

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(F)CF3

DETAILS

Sigma Aldrich - 549096

Packaging
1, 5 g in glass bottle