2-fluoro-6-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 7642
• Molecular Formular: C8H3ClF4O
• Molecular Mass: 226.5554328
• Monoisotopic Mass: 225.98085528
• SMILES: c1ccc(c(c1C(F)(F)F)C(=O)Cl)F
• Canonical SMILES: ClC(=O)c1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C8H3ClF4O/c9-7(14)6-4(8(11,12)13)2-1-3-5(6)10/h1-3H
• InChIKey: ZDRYDSJMVRRAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 2-fluoro-6-(trifluoromethyl)benzoyl chloride
• Synonyms: 2-Fluoro-6-(trifluoromethyl)benzoylchloride; 2-Fluoro-6-(trifluoromethyl)benzoyl chloride 97%; 2-Fluoro-6-(trifluoromethyl)benzoyl chloride; 2-Fluoro-6-(trifluoromethyl)benzoyl chloride; alpha,alpha,alpha,6-Tetrafluoro-o-toluoyl chloride; 2-氟-6-(三氟甲基)苯甲酰氯

Database IDs

• CAS Number: 109227-12-5
• MDL Number: MFCD00061160
• PubChem SID: 24869061; 160970949
• PubChem CID: 145458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1847088
• LogD (pH = 7.4): 3.1847088
• Log P: 3.1847088
• Molar Refractivity: 43.3628 cm^3
• Polarizability: 15.389971 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193-195°C; 194 °C(lit.); 194°C
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• Density: 1.465; 1.465 g/mL at 25 °C(lit.)
• Refractive Index: 1.4520; 1.4565; n20/D 1.452(lit.)

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• 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: 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: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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%
• Linear Formula: FC6H3(CF3)COCl

DETAILS

Sigma Aldrich - 455369

Packaging
1 g in glass bottle