2-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 9321
• Molecular Formular: C8H4ClF3O
• Molecular Mass: 208.5649696
• Monoisotopic Mass: 207.99027709
• SMILES: c1(c(C(=O)Cl)cccc1)C(F)(F)F
• Canonical SMILES: ClC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h1-4H
• InChIKey: MXIUWSYTQJLIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 2-(trifluoromethyl)benzoyl chloride
• Synonyms: α,α,α-Trifluoro-o-toluoyl chloride; 2-(Trifluoromethyl)benzoyl chloride; 2-(Trifluoromethyl)benzoyl chloride 98%; 2-(Trifluoromethyl)benzoyl chloride; o-Trifluoromethylbenzoyl chloride; alpha,alpha,alpha-Trifluoro-o-toluoyl chloride; α,α,α-三氟邻甲基苯甲酰氯; 2-(三氟甲基)苯甲酰氯

Database IDs

• CAS Number: 312-94-7
• EC Number: 206-233-6
• MDL Number: MFCD00000667
• Beilstein Number: 881040
• PubChem SID: 160972628; 24854998
• PubChem CID: 67561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.042007
• LogD (pH = 7.4): 3.042007
• Log P: 3.042007
• Molar Refractivity: 43.1464 cm^3
• Polarizability: 15.447638 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -22°C; -22°C
• Boiling Point: 84-85 °C/16 mmHg(lit.); 84-85°C/16mm; 89-90°C/16mm; 90°C/16mm
• Flash Point: 204.8 °F; 95°C; 95°C(203°F); 96 °C
• Density: 1.414; 1.416; 1.416 g/mL at 25 °C(lit.)
• Refractive Index: 1.4790; 1.481; 1.4815; n20/D 1.479; n20/D 1.479(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3094
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• Safety Statements: 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: 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: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: CF3C6H4COCl

DETAILS

Sigma Aldrich - 249483

Packaging
5, 25 g in glass bottle