1-chloro-4-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 99148
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: Clc1ccc(cc1)OCC(F)(F)F
• Canonical SMILES: FC(COc1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C8H6ClF3O/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h1-4H,5H2
• InChIKey: WMVDOKLDWNIZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1-chloro-4-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1-Chloro-4-(2,2,2-trifluoroethoxy)benzene; 4-(2,2,2-Trifluoroethoxy)chlorobenzene

Database IDs

• CAS Number: 80054-80-4
• PubChem SID: 162085440
• PubChem CID: 13765841

CALCULATED PROPERTIES

• Acid pKa: 19.858774
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3747156
• LogD (pH = 7.4): 3.3747156
• Log P: 3.3747156
• Molar Refractivity: 42.7761 cm^3
• Polarizability: 16.051996 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-77.5°C/25mm
• Flash Point: 69°C

Safety Information

• Storage Warning: Irritant