4-(trifluoromethoxy)benzoyl chloride

• ChemBase ID: 9211
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: c1c(ccc(c1)C(=O)Cl)OC(F)(F)F
• Canonical SMILES: ClC(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H4ClF3O2/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H
• InChIKey: ZXKKOFJYPRJFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzoyl chloride
• IUPAC Traditional name: 4-(trifluoromethoxy)benzoyl chloride
• Synonyms: p-Trifluoromethoxybenzoyl chloride; 4-(Chlorocarbonyl)-alpha,alpha,alpha-trifluoroanisole; 4-(Chloroformyl)-alpha,alpha,alpha-trifluoroanisole; 4-(Trifluoromethoxy)benzoyl chloride 98%; 4-(Trifluoromethoxy)benzoyl chloride; 4-(Trifluoromethoxy)benzoyl chloride; 4-(三氟甲氧基)苯甲酰氯

Database IDs

• CAS Number: 36823-88-8
• EC Number: 000-000-0
• MDL Number: MFCD00052329
• Beilstein Number: 2723543
• PubChem SID: 160972518; 24865092
• PubChem CID: 142110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.59527
• LogD (pH = 7.4): 3.59527
• Log P: 3.59527
• Molar Refractivity: 40.243 cm^3
• Polarizability: 16.2513 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-56 °C/2 mmHg(lit.); 55-56°C/2mm; 55-56°C/2mm; 90-92°C/15mm
• Flash Point: 32 °C; 32°C; 89.6 °F; 90°C(194°F)
• Density: 1.425; 1.425 g/mL at 25 °C(lit.)
• Refractive Index: 1.472; 1.4720; n20/D 1.472(lit.); n20/D 1.473

Safety Information

• Storage Warning: CORROSIVE; Flammable/Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34; 34
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 2920 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CF3OC6H4COCl

DETAILS

Sigma Aldrich - 402486

Packaging
5 g in glass bottle