2-bromo-1,3-bis(trifluoromethyl)benzene

• ChemBase ID: 9515
• Molecular Formular: C8H3BrF6
• Molecular Mass: 293.0038392
• Monoisotopic Mass: 291.93223142
• SMILES: c1ccc(c(c1C(F)(F)F)Br)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1Br)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H3BrF6/c9-6-4(7(10,11)12)2-1-3-5(6)8(13,14)15/h1-3H
• InChIKey: KMISZWJLTZOROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1,3-bis(trifluoromethyl)benzene
• Synonyms: 2,6-Bis(trifluoromethyl)bromobenzene; 2-Bromo-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene; 1,3-Bis(trifluoromethyl)-2-bromobenzene 98%; 2,6-Ditrifluoromethylbromobenzene

Database IDs

• CAS Number: 118527-30-3
• MDL Number: MFCD00236210
• PubChem SID: 160972822
• PubChem CID: 2736139

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4976954
• LogD (pH = 7.4): 4.4976954
• Log P: 4.4976954
• Molar Refractivity: 45.6282 cm^3
• Polarizability: 16.47885 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%