1,2,3-trichloro-5-(trifluoromethyl)benzene

• ChemBase ID: 7855
• Molecular Formular: C7H2Cl3F3
• Molecular Mass: 249.4449896
• Monoisotopic Mass: 247.91741776
• SMILES: c1(c(c(cc(c1)C(F)(F)F)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2Cl3F3/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
• InChIKey: FBKFIAIRSQOXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trichloro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,3-trichloro-5-(trifluoromethyl)benzene
• Synonyms: 3,4,5-Trichlorobenzotrifluoride 98%; 3,4,5-Trichlorobenzotrifluoride; 3,4,5-Trichlorobenzotrifluoride; 3,4,5-三氯三氟甲苯

Database IDs

• CAS Number: 50594-82-6
• EC Number: 256-636-6
• MDL Number: MFCD00035985
• Beilstein Number: 2212413
• PubChem SID: 160971162
• PubChem CID: 2733399

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6632285
• LogD (pH = 7.4): 4.6632285
• Log P: 4.6632285
• Molar Refractivity: 46.4461 cm^3
• Polarizability: 17.556902 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10 to -8°C; -10°C
• Boiling Point: 200-202°C; 200-206°C
• Flash Point: 98°C; 98°C(208°F)
• Density: 1.6; 1.600
• Refractive Index: 1.5; 1.5 00; 1.5000

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%