1,4-dichloro-2-fluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 302543
• Molecular Formular: C7H2Cl2F4
• Molecular Mass: 232.9903928
• Monoisotopic Mass: 231.9469683
• SMILES: c1c(c(cc(c1Cl)F)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(c(cc1F)Cl)C(F)(F)F
• InChI: InChI=1S/C7H2Cl2F4/c8-4-2-6(10)5(9)1-3(4)7(11,12)13/h1-2H
• InChIKey: DXXZFKXKWLVECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-fluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,4-dichloro-2-fluoro-5-(trifluoromethyl)benzene
• Synonyms: 3,5-Dichloro-4-fluorobenzotrifluoride; 3,5-二氯-4-氟三氟甲苯

Database IDs

• CAS Number: 77227-81-7
• MDL Number: MFCD00068183
• Beilstein Number: 6199573

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2018857
• LogD (pH = 7.4): 4.2018857
• Log P: 4.2018857
• Molar Refractivity: 41.8577 cm^3
• Polarizability: 15.474911 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 166-168°C
• Flash Point: 73°C(163°F)
• Density: 1.555
• Refractive Index: 1.4620

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%