3-(trifluoromethoxy)benzoyl chloride

• ChemBase ID: 9164
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: c1cc(cc(c1)C(=O)Cl)OC(F)(F)F
• Canonical SMILES: ClC(=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H4ClF3O2/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12/h1-4H
• InChIKey: MGKIOAXLPYJSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzoyl chloride
• IUPAC Traditional name: 3-(trifluoromethoxy)benzoyl chloride
• Synonyms: 3-(Trifluoromethoxy)benzoyl chloride; 3-(Chlorocarbonyl)-alpha,alpha,alpha-trifluoroanisole; 3-(Chloroformyl)-alpha,alpha,alpha-trifluoroanisole; 3-(Trifluoromethoxy)benzoyl chloride 97%; 3-(Trifluoromethoxy)benzoyl chloride; m-Trifluoromethoxybenzoyl chloride; 3-(三氟甲氧基)苯甲酰氯

Database IDs

• CAS Number: 86270-03-3
• MDL Number: MFCD00061268
• Beilstein Number: 7006050
• PubChem SID: 160972471
• PubChem CID: 522854

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: 16.251749 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 195.8 °F; 91 °C
• Density: 1.419 g/mL at 25 °C; 1.43
• Refractive Index: 1.467; 1.4670

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34; 34-52/53
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H4ClF3O2

DETAILS

Sigma Aldrich - 738948

Packaging
1 g in glass bottle