4-fluoro-3-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 7303
• Molecular Formular: C8H3ClF4O
• Molecular Mass: 226.5554328
• Monoisotopic Mass: 225.98085528
• SMILES: c1c(c(cc(c1)C(=O)Cl)C(F)(F)F)F
• Canonical SMILES: ClC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H3ClF4O/c9-7(14)4-1-2-6(10)5(3-4)8(11,12)13/h1-3H
• InChIKey: BUDISZQHCHGLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 4-fluoro-3-(trifluoromethyl)benzoyl chloride
• Synonyms: 4-Fluoro-3-(trifluoromethyl)benzoylchloride; alpha,alpha,alpha,4-Tetrafluoro-m-toluoyl chloride; 5-(Chlorocarbonyl)-2-fluorobenzotrifluoride; 4-Fluoro-3-(trifluoromethyl)benzoyl chloride 97%; 4-Fluoro-3-(trifluoromethyl)benzoyl chloride; 4-Fluoro-3-(trifluoromethyl)benzoyl chloride; 4-氟-3-三氟甲基苯甲酰氯; 4-氟-3-(三氟甲基)苯甲酰氯

Database IDs

• CAS Number: 67515-56-4
• MDL Number: MFCD00061159
• Beilstein Number: 1968721
• PubChem SID: 160970610; 24869051
• PubChem CID: 144253

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: 15.385816 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-171°C; 169-171°C; 170 °C(lit.)
• Flash Point: 170.6 °F; 76°C; 76°C(168°F); 77 °C
• Density: 1.493; 1.493 g/mL at 25 °C(lit.)
• Refractive Index: 1.4685; n20/D 1.469(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3094
• 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%; 98%
• Linear Formula: FC6H3(CF3)COCl

DETAILS

Sigma Aldrich - 455296

Packaging
1, 5 g in glass bottle