3-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 9273
• Molecular Formular: C8H4ClF3O
• Molecular Mass: 208.5649696
• Monoisotopic Mass: 207.99027709
• SMILES: c1c(C(=O)Cl)cccc1C(F)(F)F
• Canonical SMILES: ClC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
• InChIKey: RUJYJCANMOTJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 3-(trifluoromethyl)benzoyl chloride
• Synonyms: 3-(Trifluoromethyl)benzoyl chloride; 3-(Chlorocarbonyl)benzotrifluoride; 3-(Trifluoromethyl)benzoyl chloride 98%; m-Trifluoromethylbenzoyl chloride; α,α,α-Trifluoro-m-toluoyl chloride; 3-(Trifluoromethyl)benzoyl chloride; alpha,alpha,alpha-Trifluoro-m-toluoyl chloride; α,α,α-三氟间甲基苯甲酰氯; 3-(三氟甲基)苯甲酰氯

Database IDs

• CAS Number: 2251-65-2
• EC Number: 218-844-5
• MDL Number: MFCD00000680
• Beilstein Number: 391266
• PubChem SID: 24855047; 160972580
• PubChem CID: 75257

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: 15.446345 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114°C/20mm; 184-186 °C/750 mmHg(lit.); 184-186°C; 189-191°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.380; 1.383; 1.383 g/mL at 25 °C(lit.); 1.408
• Refractive Index: 1.477; 1.4770; n20/D 1.477; n20/D 1.477(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE; 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; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: true; 是
• 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); 97%; 98%
• Grade: purum
• Linear Formula: CF3C6H4COCl

DETAILS

Sigma Aldrich - 250279

Packaging
5, 25 mL in glass bottle