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

• ChemBase ID: 97543
• Molecular Formular: C8H5BrClF3
• Molecular Mass: 273.4775096
• Monoisotopic Mass: 271.9215245
• SMILES: ClCc1c(cc(cc1)C(F)(F)F)Br
• Canonical SMILES: ClCc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C8H5BrClF3/c9-7-3-6(8(11,12)13)2-1-5(7)4-10/h1-3H,4H2
• InChIKey: FFTAVZITFBFVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(chloromethyl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1-(chloromethyl)-4-(trifluoromethyl)benzene
• Synonyms: 2-bromo-4-trifluoromethylbenzyl chloride; 3-Bromo-4-(chloromethyl)benzotrifluoride; 2-Bromo-1-(chloromethyl)-4-(trifluoromethyl)benzene; 2-Bromo-4-(trifluoromethyl)benzyl chloride

Database IDs

• CAS Number: 480438-96-8
• MDL Number: MFCD03094249
• PubChem SID: 162084150
• PubChem CID: 2778356

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.207089
• LogD (pH = 7.4): 4.207089
• Log P: 4.207089
• Molar Refractivity: 49.5214 cm^3
• Polarizability: 18.382208 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold