2,3,4,5-tetrafluorobenzoyl chloride

• ChemBase ID: 8039
• Molecular Formular: C7HClF4O
• Molecular Mass: 212.5288528
• Monoisotopic Mass: 211.96520521
• SMILES: C(=O)(Cl)c1c(F)c(F)c(c(c1)F)F
• Canonical SMILES: ClC(=O)c1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C7HClF4O/c8-7(13)2-1-3(9)5(11)6(12)4(2)10/h1H
• InChIKey: XWCKIXLTBNGIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrafluorobenzoyl chloride
• IUPAC Traditional name: 2,3,4,5-tetrafluorobenzoyl chloride
• Synonyms: 2,3,4,5-Tetrafluorophenylcarbonyl chloride; 2,3,4,5-Tetrafluorobenzoyl chloride 98%; 2,3,4,5-Tetrafluorobenzoyl chloride; 2,3,4,5-Tetrafluorobenzoyl chloride; 2,3,4,5-四氟苯甲酰氯

Database IDs

• CAS Number: 94695-48-4
• EC Number: 000-000-0
• MDL Number: MFCD00075164
• Beilstein Number: 5266860
• PubChem SID: 24860650; 160971346
• PubChem CID: 2733689

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.734966
• LogD (pH = 7.4): 2.734966
• Log P: 2.734966
• Molar Refractivity: 38.0383 cm^3
• Polarizability: 13.565616 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-66°C/10mm
• Flash Point: 192.2 °F; 89 °C; 90°C; 90°C(194°F)
• Density: 1.58; 1.58 g/mL at 25 °C(lit.); 1.580
• Refractive Index: 1.4787; 1.479; n20/D 1.4787(lit.); n20/D 1.479

Safety Information

• Storage Warning: Corrosive/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; 34-37
• Safety Statements: 20-26-36/37/39-45; 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); 95%; 98%
• Grade: purum
• Linear Formula: HC6F4COCl

DETAILS

Sigma Aldrich - 339563

Packaging
1, 5 g in glass bottle