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

• ChemBase ID: 93783
• Molecular Formular: C7BrClF4O
• Molecular Mass: 291.4249128
• Monoisotopic Mass: 289.87571718
• SMILES: Fc1c(c(c(c(c1F)F)C(=O)Cl)F)Br
• Canonical SMILES: ClC(=O)c1c(F)c(F)c(c(c1F)Br)F
• InChI: InChI=1S/C7BrClF4O/c8-2-3(10)1(7(9)14)4(11)6(13)5(2)12
• InChIKey: FHHUFCXIDZNVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,4,5,6-tetrafluorobenzoyl chloride
• IUPAC Traditional name: 3-bromo-2,4,5,6-tetrafluorobenzoyl chloride
• Synonyms: 3-Bromo-2,4,5,6-tetrafluorobenzoyl chloride; 3-Bromo-2,4,5,6-tetrafluorobenzoyl chloride; 3-溴-2,4,5,6-四氟苯甲酰氯

Database IDs

• CAS Number: 292621-46-6
• MDL Number: MFCD05664064
• PubChem SID: 162080449
• PubChem CID: 2783244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5037189
• LogD (pH = 7.4): 3.5037189
• Log P: 3.5037189
• Molar Refractivity: 45.6611 cm^3
• Polarizability: 16.849413 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-144°C/80mm
• Flash Point: >100°C(212°F)
• Refractive Index: 1.5120

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45
• 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%