4-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 9311
• Molecular Formular: C8H4ClF3O
• Molecular Mass: 208.5649696
• Monoisotopic Mass: 207.99027709
• SMILES: c1c(C(=O)Cl)ccc(c1)C(F)(F)F
• Canonical SMILES: ClC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H
• InChIKey: OXZYBOLWRXENKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 4-(trifluoromethyl)benzoyl chloride
• Synonyms: 4-(Chlorocarbonyl)benzotrifluoride; alpha,alpha,alpha-Trifluoro-p-toluoyl chloride; 4-(Trifluoromethyl)benzoyl chloride 97%; 4-(Trifluoromethyl)benzoyl chloride; α,α,α-Trifluoro-p-toluoyl chloride; 4-(Trifluoromethyl)benzoyl chloride; p-Trifluoromethylbenzoyl chloride; α,α,α-三氟对甲基苯甲酰氯; 4-(三氟甲基)苯甲酰氯

Database IDs

• CAS Number: 329-15-7
• EC Number: 206-342-9
• MDL Number: MFCD00000694
• Beilstein Number: 391282
• PubChem SID: 24889564; 24854997; 160972618
• PubChem CID: 67607

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: 15.446193 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3°C; -3°C
• Boiling Point: 188-190 °C(lit.); 188-190°C; 188-190°C; 78-79 °C/16 mmHg(lit.); 78-79°C/16mm
• Flash Point: 172.4 °F; 78 °C; 78°C; 78°C(172°F)
• Density: 1.404; 1.404 g/mL at 25 °C(lit.)
• Refractive Index: 1.4770; 1.4787; n20/D 1.476; n20/D 1.476(lit.)

Safety Information

• Storage Warning: Corrosive/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
• Safety Statements: 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• 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 - 249475

Packaging
1, 5, 25 g in ampule