1-(chloromethyl)-2,4-bis(trifluoromethyl)benzene

• ChemBase ID: 95195
• Molecular Formular: C9H5ClF6
• Molecular Mass: 262.5794192
• Monoisotopic Mass: 261.99839716
• SMILES: FC(c1c(ccc(c1)C(F)(F)F)CCl)(F)F
• Canonical SMILES: ClCc1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5ClF6/c10-4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2
• InChIKey: DPKQSESRNWBUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-2,4-bis(trifluoromethyl)benzene
• Synonyms: 2,4-Bis(trifluoromethyl)benzyl chloride; 2,4-Bis(trifluoromethyl)benzyl chloride 98%; 2,4-Bis(trifluoromethyl)benzyl chloride; 2,4-双(三氟甲基)苄基氯

Database IDs

• CAS Number: 195136-46-0
• MDL Number: MFCD00083537
• PubChem SID: 162081845
• PubChem CID: 2736135

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.316185
• LogD (pH = 7.4): 4.316185
• Log P: 4.316185
• Molar Refractivity: 47.8723 cm^3
• Polarizability: 16.894018 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%