2-(trifluoromethoxy)benzoyl chloride

• ChemBase ID: 9215
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: c1ccc(c(c1)C(=O)Cl)OC(F)(F)F
• Canonical SMILES: ClC(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H4ClF3O2/c9-7(13)5-3-1-2-4-6(5)14-8(10,11)12/h1-4H
• InChIKey: KSHPWYXAJJCUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)benzoyl chloride
• IUPAC Traditional name: 2-(trifluoromethoxy)benzoyl chloride
• Synonyms: 2-(Trifluoromethoxy)benzoyl chloride 97%; 2-(Trifluoromethoxy)benzoyl chloride; 2-(Trifluoromethoxy)benzoyl chloride; o-Trifluoromethoxybenzoyl chloride; 2-(三氟甲氧基)苯甲酰氯

Database IDs

• CAS Number: 162046-61-9
• EC Number: 000-000-0
• MDL Number: MFCD00052330
• Beilstein Number: 7582730
• PubChem SID: 160972522
• PubChem CID: 2777241

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: 16.254305 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C/15mm; 94-96°C/15mm
• Flash Point: 102 °C; 102°C; 215.6 °F
• Density: 1.435; 1.435 g/mL at 25 °C
• Refractive Index: 1.47; 1.4700

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon; 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: 20-23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 724556

Packaging
1, 5 g in glass bottle