2-chloro-4-fluoro-1-methyl-3-(trifluoromethyl)benzene hydrochloride

• ChemBase ID: 32026
• Molecular Formular: C8H6Cl2F4
• Molecular Mass: 249.0328528
• Monoisotopic Mass: 247.97826843
• SMILES: C(c1c(c(ccc1F)C)Cl)(F)(F)F.Cl
• Canonical SMILES: Fc1ccc(c(c1C(F)(F)F)Cl)C.Cl
• InChI: InChI=1S/C8H5ClF4.ClH/c1-4-2-3-5(10)6(7(4)9)8(11,12)13;/h2-3H,1H3;1H
• InChIKey: RYFMMFAYZFABPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-1-methyl-3-(trifluoromethyl)benzene hydrochloride
• IUPAC Traditional name: 2-chloro-4-fluoro-1-methyl-3-(trifluoromethyl)benzene hydrochloride
• Synonyms: 2-Chloro-6-fluoro-3-methylbenzotrifluoride hydrochloride

Database IDs

• MDL Number: MFCD14707636
• PubChem SID: 160995333
• PubChem CID: 56829423

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1112623
• LogD (pH = 7.4): 4.1112623
• Log P: 4.1112623
• Molar Refractivity: 42.0941 cm^3
• Polarizability: 15.127921 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%