4-bromo-2,5-dichlorothiophene-3-sulfonyl chloride

• ChemBase ID: 34793
• Molecular Formular: C4BrCl3O2S2
• Molecular Mass: 330.4346
• Monoisotopic Mass: 327.75886628
• SMILES: c1(S(=O)(=O)Cl)c(c(sc1Cl)Cl)Br
• Canonical SMILES: Clc1sc(c(c1S(=O)(=O)Cl)Br)Cl
• InChI: InChI=1S/C4BrCl3O2S2/c5-1-2(12(8,9)10)4(7)11-3(1)6
• InChIKey: NAHZODWKWDZKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dichlorothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-2,5-dichlorothiophene-3-sulfonyl chloride
• Synonyms: 4-Bromo-2,5-dichlorothiophene-3-sulfonyl chloride; 4-Bromo-2,5-dichlorothiophene-3-sulfonyl chloride; 4-Bromo-2,5-dichlorothiophene-3-sulphonyl chloride; 4-溴-2,5-二氯噻吩-3-磺酰氯

Database IDs

• CAS Number: 166964-36-9
• MDL Number: MFCD00051664
• PubChem SID: 160998100
• PubChem CID: 519295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.008825
• LogD (pH = 7.4): 4.008825
• Log P: 4.008825
• Molar Refractivity: 52.9102 cm^3
• Polarizability: 22.507874 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
• Boiling Point: 119-121°C/1mm

Safety Information

• Storage Warning: Corrosive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45
• TSCA Listed: false; 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%