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

• ChemBase ID: 61826
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: c1(ccccc1)C(C(F)(F)F)Br
• Canonical SMILES: BrC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C8H6BrF3/c9-7(8(10,11)12)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: IRICHAOGAOFEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 434-42-4
• MDL Number: MFCD12789673
• PubChem SID: 162027565
• PubChem CID: 14438709

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7608464
• LogD (pH = 7.4): 3.7608464
• Log P: 3.7608464
• Molar Refractivity: 44.0287 cm^3
• Polarizability: 16.344446 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 163.4 °F; 73 °C
• Density: 1.555 g/mL at 25 °C
• Refractive Index: n20/D 1.487

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H6BrF3

DETAILS

Sigma Aldrich - 737240

Packaging
500 mg in glass bottle