2,4,6-trifluorobenzoyl chloride

• ChemBase ID: 8158
• Molecular Formular: C7H2ClF3O
• Molecular Mass: 194.5383896
• Monoisotopic Mass: 193.97462702
• SMILES: c1c(cc(c(c1F)C(=O)Cl)F)F
• Canonical SMILES: ClC(=O)c1c(F)cc(cc1F)F
• InChI: InChI=1S/C7H2ClF3O/c8-7(12)6-4(10)1-3(9)2-5(6)11/h1-2H
• InChIKey: SIFIJQFBERMWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluorobenzoyl chloride
• IUPAC Traditional name: 2,4,6-trifluorobenzoyl chloride
• Synonyms: 2,4,6-Trifluorobenzoyl chloride 98%; 2,4,6-Trifluorobenzoyl chloride; 2,4,6-Trifluorobenzoyl chloride; 2,4,6-三氟苯甲酰氯

Database IDs

• CAS Number: 79538-29-7
• MDL Number: MFCD00070810
• Beilstein Number: 1958563
• PubChem SID: 160971465
• PubChem CID: 144895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5922642
• LogD (pH = 7.4): 2.5922642
• Log P: 2.5922642
• Molar Refractivity: 37.8219 cm^3
• Polarizability: 13.603964 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167-168°C; 167-168°C
• Density: 1.499
• Refractive Index: 1.484; 1.4840

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• 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%; 98%