1-chloro-3-fluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 97285
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: Clc1c(c(ccc1)F)C(F)(F)F
• Canonical SMILES: Fc1cccc(c1C(F)(F)F)Cl
• InChI: InChI=1S/C7H3ClF4/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
• InChIKey: ILUCOEVDXAZECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-3-fluoro-2-(trifluoromethyl)benzene
• Synonyms: 1-Chloro-3-fluoro-2-(trifluoromethyl)benzene; 2-Chloro-alpha,alpha,alpha,6-tetrafluorotoluene; 2-Chloro-6-fluorobenzotrifluoride 98%

Database IDs

• CAS Number: 103889-37-8
• MDL Number: MFCD03412198
• PubChem SID: 162083896
• PubChem CID: 16743980

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.597841
• LogD (pH = 7.4): 3.597841
• Log P: 3.597841
• Molar Refractivity: 37.0529 cm^3
• Polarizability: 13.434816 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant