3,4,5-trifluorobenzoyl chloride

• ChemBase ID: 8159
• Molecular Formular: C7H2ClF3O
• Molecular Mass: 194.5383896
• Monoisotopic Mass: 193.97462702
• SMILES: c1(c(c(cc(c1)C(=O)Cl)F)F)F
• Canonical SMILES: ClC(=O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H2ClF3O/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2H
• InChIKey: YRUNCQNKZIQTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorobenzoyl chloride
• IUPAC Traditional name: 3,4,5-trifluorobenzoyl chloride
• Synonyms: 3,4,5-Trifluorobenzoyl chloride 97%; 3,4,5-Trifluorobenzoyl chloride; 3,4,5-Trifluorobenzoyl chloride; 3,4,5-三氟苯甲酰氯

Database IDs

• CAS Number: 177787-26-7
• MDL Number: MFCD00083526
• PubChem SID: 160971466; 24879614
• PubChem CID: 2777023

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: 13.596517 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-174 °C(lit.)
• Density: 1.4850 g/mL at 25 °C(lit.)
• Refractive Index: 1.4898; n20/D 1.4900(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Lachrymatory; 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: 23-26-36/37/39-45; 26-27-36/37/39-45
• 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
• 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: 97%
• Linear Formula: F3C6H2COCI

DETAILS

Sigma Aldrich - 559474

Packaging
1 g in glass bottle