1-chloro-2-fluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 7346
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: c1c(c(cc(c1)C(F)(F)F)F)Cl
• Canonical SMILES: Clc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C7H3ClF4/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
• InChIKey: HKBWIKAFHCGRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-fluoro-4-(trifluoromethyl)benzene
• Synonyms: 1-Chloro-2-fluoro-4-(trifluoromethyl)benzene; 4-Chloro-3-fluorobenzotrifluoride 99%; 4-Chloro-3-fluorobenzotrifluoride; 1-Chloro-2-fluoro-4-(trifluoroMethyl)benzene

Database IDs

• CAS Number: 32137-20-5
• MDL Number: MFCD00060646
• PubChem SID: 160970653
• PubChem CID: 2736545

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: 13.442068 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 99%