2-fluoro-4,6-bis(trifluoromethyl)benzoyl chloride

• ChemBase ID: 296892
• Molecular Formular: C9H2ClF7O
• Molecular Mass: 294.5534024
• Monoisotopic Mass: 293.9682399
• SMILES: c1c(cc(c(c1C(F)(F)F)C(=O)Cl)F)C(F)(F)F
• Canonical SMILES: ClC(=O)c1c(F)cc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H2ClF7O/c10-7(18)6-4(9(15,16)17)1-3(2-5(6)11)8(12,13)14/h1-2H
• InChIKey: RBJVFNYOFYHETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4,6-bis(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 2-fluoro-4,6-bis(trifluoromethyl)benzoyl chloride
• Synonyms: 2-Fluoro-4,6-bis(trifluoromethyl)benzoyl chloride; 2-氟-4,6-双(三氟甲基)苯甲酰氯, JRD

Database IDs

• MDL Number: MFCD09258670
• PubChem SID: 180682423
• PubChem CID: 46737582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.062557
• LogD (pH = 7.4): 4.062557
• Log P: 4.062557
• Molar Refractivity: 49.3365 cm^3
• Polarizability: 17.195158 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4146

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%