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

• ChemBase ID: 93784
• Molecular Formular: C7BrClF4O
• Molecular Mass: 291.4249128
• Monoisotopic Mass: 289.87571718
• SMILES: Fc1c(c(c(c(c1Br)F)F)C(=O)Cl)F
• Canonical SMILES: Fc1c(F)c(C(=O)Cl)c(c(c1Br)F)F
• InChI: InChI=1S/C7BrClF4O/c8-2-5(12)3(10)1(7(9)14)4(11)6(2)13
• InChIKey: XVYIQLOULDERAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 122033-54-9
• MDL Number: MFCD03001173
• Beilstein Number: 7295811
• PubChem SID: 162080450
• PubChem CID: 2783245

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: 16.850502 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-100°C; 95-100°C
• Refractive Index: 1.5170

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: 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%