2-chloro-1,3,5-tris(trifluoromethyl)benzene

• ChemBase ID: 7041
• Molecular Formular: C9H2ClF9
• Molecular Mass: 316.5508088
• Monoisotopic Mass: 315.97013172
• SMILES: c1c(cc(c(c1C(F)(F)F)Cl)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Clc1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H2ClF9/c10-6-4(8(14,15)16)1-3(7(11,12)13)2-5(6)9(17,18)19/h1-2H
• InChIKey: OLWJWIMWBGMZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3,5-tris(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1,3,5-tris(trifluoromethyl)benzene
• Synonyms: 1-Chloro-2,4,6-tris(trifluoromethyl)benzene; 2-Chloro-1,3,5-tris(trifluoromethyl)benzene 97%

Database IDs

• CAS Number: 444-38-2
• MDL Number: MFCD00474652
• PubChem SID: 160970348
• PubChem CID: 2736718

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.210836
• LogD (pH = 7.4): 5.210836
• Log P: 5.210836
• Molar Refractivity: 48.7839 cm^3
• Polarizability: 17.12296 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%