1-(chloromethyl)-2,4,5-trifluorobenzene

• ChemBase ID: 8181
• Molecular Formular: C7H4ClF3
• Molecular Mass: 180.5548696
• Monoisotopic Mass: 179.99536247
• SMILES: c1(c(cc(c(c1)CCl)F)F)F
• Canonical SMILES: ClCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C7H4ClF3/c8-3-4-1-6(10)7(11)2-5(4)9/h1-2H,3H2
• InChIKey: JMXPOOVDUVHJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2,4,5-trifluorobenzene
• IUPAC Traditional name: 1-(chloromethyl)-2,4,5-trifluorobenzene
• Synonyms: 2,4,5-Trifluorobenzyl chloride; 2,4,5-Trifluorobenzyl chloride 98%; 2,4,5-Trifluorobenzyl chloride; 2,4,5-三氟苯甲基氯

Database IDs

• CAS Number: 243139-71-1
• MDL Number: MFCD00236319
• PubChem SID: 160971488
• PubChem CID: 2777063

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9885938
• LogD (pH = 7.4): 2.9885938
• Log P: 2.9885938
• Molar Refractivity: 36.5741 cm^3
• Polarizability: 13.356671 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 65°C(150°F)
• Density: 1.689
• Refractive Index: 1.5050

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45
• TSCA Listed: false; 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%