2,4,5-trifluoro-3-methoxybenzoyl chloride

• ChemBase ID: 99773
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: Fc1c(cc(c(c1OC)F)F)C(=O)Cl
• Canonical SMILES: COc1c(F)c(cc(c1F)F)C(=O)Cl
• InChI: InChI=1S/C8H4ClF3O2/c1-14-7-5(11)3(8(9)13)2-4(10)6(7)12/h2H,1H3
• InChIKey: JVQSZTJTWSUJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoro-3-methoxybenzoyl chloride
• IUPAC Traditional name: 2,4,5-trifluoro-3-methoxybenzoyl chloride
• Synonyms: 3-Methoxy-2,4,5-trifluorobenzoyl chloride; 2,4,5-Trifluoro-3-methoxybenzoyl chloride; 2,4,5-trifluoro-3-methoxybenzoyl chloride; 2,4,5-三氟-3-甲氧基苯甲酰氯

Database IDs

• CAS Number: 112811-66-2
• MDL Number: MFCD02682012
• PubChem SID: 24878915; 162086021
• PubChem CID: 2775281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.434593
• LogD (pH = 7.4): 2.434593
• Log P: 2.434593
• Molar Refractivity: 44.2851 cm^3
• Polarizability: 16.15845 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.472 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.503(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Nitrogen
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 1760 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: HC6F3(OCH3)COCl

DETAILS

Sigma Aldrich - 546690

Packaging
25 g in glass bottle