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

• ChemBase ID: 29787
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: C(c1c(c(ccc1)Cl)F)(F)(F)F
• Canonical SMILES: Clc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C7H3ClF4/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H
• InChIKey: XBBZLOUANPLRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-fluoro-3-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-2-fluorobenzotrifluoride

Database IDs

• CAS Number: 1099597-93-9
• MDL Number: MFCD11100532
• PubChem SID: 160993094
• PubChem CID: 18792118

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: 13.443048 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%