1-bromo-4-fluoro-2-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 51435
• Molecular Formular: C8H5BrF4
• Molecular Mass: 257.0229128
• Monoisotopic Mass: 255.95107504
• SMILES: c1(c(cc(cc1)F)CC(F)(F)F)Br
• Canonical SMILES: Fc1ccc(c(c1)CC(F)(F)F)Br
• InChI: InChI=1S/C8H5BrF4/c9-7-2-1-6(10)3-5(7)4-8(11,12)13/h1-3H,4H2
• InChIKey: VDKXBQCWYHXJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluoro-2-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 1-bromo-4-fluoro-2-(2,2,2-trifluoroethyl)benzene
• Synonyms: 1-Bromo-4-fluoro-2-(2,2,2-trifluoroethyl)benzene; 1-Bromo-4-fluoro-2-(2,2,2-trifluoroethyl)benzene

Database IDs

• MDL Number: MFCD11226691
• PubChem SID: 162056198
• PubChem CID: 45790615

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.032852
• LogD (pH = 7.4): 4.032852
• Log P: 4.032852
• Molar Refractivity: 44.3227 cm^3
• Polarizability: 16.322538 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/15mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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

Product Information

• Purity: 95%