1-(1-bromoethyl)-2-(trifluoromethyl)benzene

• ChemBase ID: 7250
• Molecular Formular: C9H8BrF3
• Molecular Mass: 253.0590296
• Monoisotopic Mass: 251.97614692
• SMILES: c1(c(C(C)Br)cccc1)C(F)(F)F
• Canonical SMILES: CC(c1ccccc1C(F)(F)F)Br
• InChI: InChI=1S/C9H8BrF3/c1-6(10)7-4-2-3-5-8(7)9(11,12)13/h2-6H,1H3
• InChIKey: NRHZXDVOUGKSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-bromoethyl)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(1-bromoethyl)-2-(trifluoromethyl)benzene
• Synonyms: α-Methyl-2-trifluoromethylbenzyl bromide; 1-Bromo-1-[2-(trifluoromethyl)phenyl]ethane; 1-(1-Bromoethyl)-2-(trifluoromethyl)benzene; alpha-Methyl-2-(trifluoromethyl)benzyl bromide 97%

Database IDs

• CAS Number: 194152-29-9
• MDL Number: MFCD00039226
• PubChem SID: 160970557
• PubChem CID: 2775621

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0404067
• LogD (pH = 7.4): 4.0404067
• Log P: 4.0404067
• Molar Refractivity: 49.3009 cm^3
• Polarizability: 18.090681 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 91°C
• Density: 1.457

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive; LACHRYMATOR, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%