1-chloro-4-(1,1,1-trifluoropropan-2-yl)benzene

• ChemBase ID: 97909
• Molecular Formular: C9H8ClF3
• Molecular Mass: 208.6080296
• Monoisotopic Mass: 208.0266626
• SMILES: Clc1ccc(cc1)C(C(F)(F)F)C
• Canonical SMILES: CC(C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClF3/c1-6(9(11,12)13)7-2-4-8(10)5-3-7/h2-6H,1H3
• InChIKey: BIEMRWJSSKSJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(1,1,1-trifluoropropan-2-yl)benzene
• IUPAC Traditional name: 1-chloro-4-(1,1,1-trifluoropropan-2-yl)benzene
• Synonyms: 2-(4-Chlorophenyl)-1,1,1-trifluoropropane; 1-Chloro-4-(1,1,1-trifluoroprop-2-yl)benzene

Database IDs

• PubChem SID: 162105037
• PubChem CID: 45790965

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.099594
• LogD (pH = 7.4): 4.099594
• Log P: 4.099594
• Molar Refractivity: 45.9115 cm^3
• Polarizability: 16.995016 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful