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

• ChemBase ID: 32003
• Molecular Formular: C8H3ClF6
• Molecular Mass: 248.5528392
• Monoisotopic Mass: 247.9827471
• SMILES: c1(c(cccc1C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: FC(c1cccc(c1Cl)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H3ClF6/c9-6-4(7(10,11)12)2-1-3-5(6)8(13,14)15/h1-3H
• InChIKey: QULONSINRUUAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1,3-bis(trifluoromethyl)benzene
• Synonyms: 2,6-Bis-(trifluoromethyl)chlorobenzene; 2,6-Bis(trifluoromethyl)chlorobenzene 98%

Database IDs

• CAS Number: 63430-02-4
• MDL Number: MFCD04972675
• PubChem SID: 160995310
• PubChem CID: 14065424

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3329873
• LogD (pH = 7.4): 4.3329873
• Log P: 4.3329873
• Molar Refractivity: 42.8102 cm^3
• Polarizability: 15.231575 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%