2,4,5-trifluorobenzoyl chloride

• ChemBase ID: 8142
• Molecular Formular: C7H2ClF3O
• Molecular Mass: 194.5383896
• Monoisotopic Mass: 193.97462702
• SMILES: c1(c(cc(c(c1)C(=O)Cl)F)F)F
• Canonical SMILES: Fc1cc(C(=O)Cl)c(cc1F)F
• InChI: InChI=1S/C7H2ClF3O/c8-7(12)3-1-5(10)6(11)2-4(3)9/h1-2H
• InChIKey: STBGCAUUOPNJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluorobenzoyl chloride
• IUPAC Traditional name: 2,4,5-trifluorobenzoyl chloride
• Synonyms: 2,4,5-Trifluorobenzoyl chloride 99%; 2,4,5-Trifluorobenzoyl chloride; 2,4,5-Trifluorobenzoyl chloride; 2,4,5-三氟苯甲酰氯

Database IDs

• CAS Number: 88419-56-1
• MDL Number: MFCD00061204
• Beilstein Number: 3606259
• PubChem SID: 24865240; 160971449; 24889530
• PubChem CID: 145164

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5922642
• LogD (pH = 7.4): 2.5922642
• Log P: 2.5922642
• Molar Refractivity: 37.8219 cm^3
• Polarizability: 13.600605 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/17mm; 85°C/17mm
• Flash Point: 186.8 °F; 187 °F; 86 °C; 86°C; 87°C(188°F)
• Density: 1.52; 1.52 g/mL at 25 °C(lit.); 1.520
• Refractive Index: 1.498; 1.4980; n20/D 1.498; n20/D 1.498(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, LACHRYMATOR, CORROSIVE
• 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: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-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: F3C6H2COCl

DETAILS

Sigma Aldrich - 404357

Packaging
5 g in glass bottle