2,3,6-trifluorobenzoyl chloride

• ChemBase ID: 8196
• Molecular Formular: C7H2ClF3O
• Molecular Mass: 194.5383896
• Monoisotopic Mass: 193.97462702
• SMILES: c1cc(c(c(c1F)C(=O)Cl)F)F
• Canonical SMILES: Fc1ccc(c(c1F)C(=O)Cl)F
• InChI: InChI=1S/C7H2ClF3O/c8-7(12)5-3(9)1-2-4(10)6(5)11/h1-2H
• InChIKey: DMUGJQMADYEWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluorobenzoyl chloride
• IUPAC Traditional name: 2,3,6-trifluorobenzoyl chloride
• Synonyms: 2,3,6-Trifluorobenzoyl chloride 98%; 2,3,6-Trifluorobenzoyl chloride; 2,3,6-Trifluorobenzoyl chloride; 2,3,6-三氟苯甲酰氯

Database IDs

• CAS Number: 189807-20-3
• EC Number: 000-000-0
• MDL Number: MFCD00061203
• PubChem SID: 160971503; 24860104
• PubChem CID: 594407

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.5922642
• LogD (pH = 7.4): 2.5922642
• Log P: 2.5922642
• Molar Refractivity: 37.8219 cm^3
• Polarizability: 13.603293 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Boiling Point: 180-182°C; 77-79 °C/20 mmHg(lit.); 77-79°C/20mm; 77-79°C/20mm
• Flash Point: 163.4 °F; 72°C; 72°C(161°F); 73 °C
• Density: 1.48; 1.48 g/mL at 25 °C(lit.); 1.480
• Refractive Index: 1.483; 1.4843; n20/D 1.4825(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Lachrymatory; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 23-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: F3C6H2COCl

DETAILS

Sigma Aldrich - 333123

Packaging
1 g in glass bottle