2,4-dichloro-1,3,5-trifluorobenzene

• ChemBase ID: 10589
• Molecular Formular: C6HCl2F3
• Molecular Mass: 200.9733496
• Monoisotopic Mass: 199.94074005
• SMILES: c1c(c(c(c(c1F)Cl)F)Cl)F
• Canonical SMILES: Fc1cc(F)c(c(c1Cl)F)Cl
• InChI: InChI=1S/C6HCl2F3/c7-4-2(9)1-3(10)5(8)6(4)11/h1H
• InChIKey: UOGVNYNJSZHQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1,3,5-trifluorobenzene
• IUPAC Traditional name: 2,4-dichloro-1,3,5-trifluorobenzene
• Synonyms: 1,3-Dichloro-2,4,6-trifluorobenzene; 1,3-Dichloro-2,4,6-trifluorobenzene; 1,3-二氯-2,4,6-三氟苯

Database IDs

• CAS Number: 2368-53-8
• MDL Number: MFCD00012242
• PubChem SID: 160973896
• PubChem CID: 137563

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.609441
• LogD (pH = 7.4): 3.609441
• Log P: 3.609441
• Molar Refractivity: 36.3168 cm^3
• Polarizability: 13.737416 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 161-162°C
• Density: 1.599
• Refractive Index: 1.487; 1.4870

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6HCl2F3