2,5-dibromo-3,6-difluorobenzene-1-sulfonyl chloride

• ChemBase ID: 95786
• Molecular Formular: C6HBr2ClF2O2S
• Molecular Mass: 370.3937464
• Monoisotopic Mass: 367.77205839
• SMILES: S(=O)(=O)(c1c(c(cc(c1Br)F)Br)F)Cl
• Canonical SMILES: Brc1cc(F)c(c(c1F)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C6HBr2ClF2O2S/c7-2-1-3(10)4(8)6(5(2)11)14(9,12)13/h1H
• InChIKey: OTBDNAGWXGDPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3,6-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-dibromo-3,6-difluorobenzenesulfonyl chloride
• Synonyms: 2,5-dibromo-3,6-difluorobenzene-1-sulphonyl chloride; 2,5-Dibromo-3,6-difluorobenzenesulfonyl chloride; 2,5-二溴-3,6-二氟苯磺酰氯

Database IDs

• CAS Number: 207853-66-5
• MDL Number: MFCD00052364
• PubChem SID: 162082435
• PubChem CID: 574297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7424579
• LogD (pH = 7.4): 3.7424579
• Log P: 3.7424579
• Molar Refractivity: 55.9306 cm^3
• Polarizability: 22.514732 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3096
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• 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: 97%