3-chloro-2,4,5,6-tetrafluorobenzoyl chloride

• ChemBase ID: 93787
• Molecular Formular: C7Cl2F4O
• Molecular Mass: 246.9739128
• Monoisotopic Mass: 245.92623286
• SMILES: O=C(c1c(c(c(c(c1F)F)F)Cl)F)Cl
• Canonical SMILES: ClC(=O)c1c(F)c(F)c(c(c1F)Cl)F
• InChI: InChI=1S/C7Cl2F4O/c8-2-3(10)1(7(9)14)4(11)6(13)5(2)12
• InChIKey: GNXAQPALNSLOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4,5,6-tetrafluorobenzoyl chloride
• IUPAC Traditional name: 3-chloro-2,4,5,6-tetrafluorobenzoyl chloride
• Synonyms: 3-Chloro-2,4,5,6-tetrafluorobenzoyl chloride; 3-chloro-2,4,5,6-tetrafluorobenzoyl chloride; 3-氯-2,4,5,6-四氟苯甲酰氯

Database IDs

• CAS Number: 292621-58-0
• MDL Number: MFCD03001175
• PubChem SID: 162080453
• PubChem CID: 2783249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3390107
• LogD (pH = 7.4): 3.3390107
• Log P: 3.3390107
• Molar Refractivity: 42.8431 cm^3
• Polarizability: 15.6364 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4898

Safety Information

• Storage Warning: Corrosive; 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%