1,3-dichloro-5-(trifluoromethyl)benzene

• ChemBase ID: 9092
• Molecular Formular: C7H3Cl2F3
• Molecular Mass: 214.9999296
• Monoisotopic Mass: 213.95639012
• SMILES: c1(cc(cc(c1)Cl)C(F)(F)F)Cl
• Canonical SMILES: FC(c1cc(Cl)cc(c1)Cl)(F)F
• InChI: InChI=1S/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
• InChIKey: PCMPDUPKYRRIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-5-(trifluoromethyl)benzene
• Synonyms: 1,3-Dichloro-5-(trifluoromethyl)benzene; 3,5-Dichlorobenzotrifluoride

Database IDs

• CAS Number: 54773-20-5
• MDL Number: MFCD00203929
• PubChem SID: 160972399
• PubChem CID: 35361

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0591836
• LogD (pH = 7.4): 4.0591836
• Log P: 4.0591836
• Molar Refractivity: 41.6413 cm^3
• Polarizability: 15.493012 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13°C
• Boiling Point: 173-174°C
• Flash Point: 65°C
• Density: 1.47; 1.478

Safety Information

• Storage Warning: Corrosive; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%