1-(1-bromoethyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 7390
• Molecular Formular: C9H8BrF3
• Molecular Mass: 253.0590296
• Monoisotopic Mass: 251.97614692
• SMILES: c1cc(cc(c1)C(F)(F)F)C(C)Br
• Canonical SMILES: CC(c1cccc(c1)C(F)(F)F)Br
• InChI: InChI=1S/C9H8BrF3/c1-6(10)7-3-2-4-8(5-7)9(11,12)13/h2-6H,1H3
• InChIKey: AJBWDFPJLDDEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-bromoethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(1-bromoethyl)-3-(trifluoromethyl)benzene
• Synonyms: 1-(1-bromoethyl)-3-(trifluoromethyl)benzene; α-Methyl-3-trifluoromethylbenzyl bromide; 1-Bromo-1-[3-(trifluoromethyl)phenyl]ethane; 1-(1-Bromoethyl)-3-(trifluoromethyl)benzene; 3-(1-Bromoethyl)benzotrifluoride; alpha-Methyl-3-(trifluoromethyl)benzyl bromide 97%; α-methyl-3-(trifluoromethyl)benzyl bromide

Database IDs

• CAS Number: 59770-96-6; 68120-41-2
• MDL Number: MFCD00018050
• PubChem SID: 160970697
• PubChem CID: 2775624

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: 18.090666 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-105°C/15mm
• Flash Point: 82°C
• Density: 1.48
• Refractive Index: 1.4895

Safety Information

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

Product Information

• Purity: 97%