1-(chlorodifluoromethyl)-4-(trifluoromethyl)benzene

• ChemBase ID: 11872
• Molecular Formular: C8H4ClF5
• Molecular Mass: 230.562376
• Monoisotopic Mass: 229.99216891
• SMILES: C(c1ccc(cc1)C(F)(F)Cl)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C(Cl)(F)F)(F)F
• InChI: InChI=1S/C8H4ClF5/c9-7(10,11)5-1-3-6(4-2-5)8(12,13)14/h1-4H
• InChIKey: YDRVRFILFNVROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chlorodifluoromethyl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(chlorodifluoromethyl)-4-(trifluoromethyl)benzene
• Synonyms: 1-[Chloro(difluoro)methyl]-4-(trifluoromethyl)benzene; 4-[Chloro(difluoro)methyl]benzotrifluoride; 4-(Chlorodifluoromethyl)benzotrifluoride

Database IDs

• CAS Number: 13947-94-9
• MDL Number: MFCD03094520
• PubChem SID: 160975179
• PubChem CID: 606889

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9356294
• LogD (pH = 7.4): 3.9356294
• Log P: 3.9356294
• Molar Refractivity: 42.8402 cm^3
• Polarizability: 15.163261 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: 97%