2,3,4-trifluorobenzoyl chloride

• ChemBase ID: 8189
• Molecular Formular: C7H2ClF3O
• Molecular Mass: 194.5383896
• Monoisotopic Mass: 193.97462702
• SMILES: c1c(c(c(c(c1)C(=O)Cl)F)F)F
• Canonical SMILES: ClC(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C7H2ClF3O/c8-7(12)3-1-2-4(9)6(11)5(3)10/h1-2H
• InChIKey: NXRQXCFBZGIRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluorobenzoyl chloride
• IUPAC Traditional name: 2,3,4-trifluorobenzoyl chloride
• Synonyms: 2,3,4-Trifluorobenzoyl chloride 98%; 2,3,4-Trifluorobenzoyl chloride; 2,3,4-Trifluorobenzoyl chloride; 2,3,4-三氟苯甲酰氯

Database IDs

• CAS Number: 157373-08-5
• EC Number: 000-000-0
• MDL Number: MFCD00075078
• Beilstein Number: 9122972
• PubChem SID: 24860383; 160971496
• PubChem CID: 2734022

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: 13.598398 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Pale Yellow Oil
• Boiling Point: 143-144 °C/130 mmHg(lit.); 143-144°C/130mm; 143-144°C/130mm
• Flash Point: 199.4 °F; 92°C; 92°C(197°F); 93 °C
• Density: 1.522; 1.522 g/mL at 25 °C(lit.)
• Refractive Index: 1.497; 1.4970; n20/D 1.497(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• 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; III
• Risk Statements: 34; 34-36/37
• Safety Statements: 23-26-27-36/37/39-45; 23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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%; 98%
• Linear Formula: F3C6H2COCl

DETAILS

Sigma Aldrich - 336475

Packaging
1 g in glass bottle

Toronto Research Chemicals - T790075

Reagent used in the preparation of Levofloxacin.

REFERENCES

• Sidique, S., et al.: Bioorg. Med. Chem. Lett., 19, 5773 (2009)