3-bromothiophene-2-sulfonyl chloride

• ChemBase ID: 59430
• Molecular Formular: C4H2BrClO2S2
• Molecular Mass: 261.54448
• Monoisotopic Mass: 259.83681098
• SMILES: c1(S(=O)(=O)Cl)c(ccs1)Br
• Canonical SMILES: Brc1ccsc1S(=O)(=O)Cl
• InChI: InChI=1S/C4H2BrClO2S2/c5-3-1-2-9-4(3)10(6,7)8/h1-2H
• InChIKey: OPLMNCCLQDVCTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 3-bromothiophene-2-sulfonyl chloride
• Synonyms: 3-Bromothiophene-2-sulphonyl chloride; 3-Bromothiophene-2-sulfonyl chloride; 3-Bromothiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 170727-02-3
• MDL Number: MFCD08059484
• PubChem SID: 162064193
• PubChem CID: 13675598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6347394
• LogD (pH = 7.4): 2.6347394
• Log P: 2.6347394
• Molar Refractivity: 44.1407 cm^3
• Polarizability: 18.349142 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41.5°C; 39-41°C; 44 - 46°C
• Hydrophobicity(logP): 0.721

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive; Toxic/Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• 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: 90%; 90+%; 95%