5-methylthiophene-2-sulfonyl chloride

• ChemBase ID: 19187
• Molecular Formular: C5H5ClO2S2
• Molecular Mass: 196.675
• Monoisotopic Mass: 195.94194908
• SMILES: S(=O)(=O)(c1sc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H5ClO2S2/c1-4-2-3-5(9-4)10(6,7)8/h2-3H,1H3
• InChIKey: QGGRRHYGHGJEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylthiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-methylthiophene-2-sulfonyl chloride
• Synonyms: 5-methylthiophene-2-sulfonyl chloride; 5-Methylthiophene-2-sulfonyl chloride; 5-Methyl-thiophene-2-sulfonyl chloride; 2-(Chlorosulphonyl)-5-methylthiophene; 5-Methylthiophene-2-sulphonyl chloride 97%; 5-甲基噻吩-2-磺酰氯

Database IDs

• CAS Number: 55854-45-0
• MDL Number: MFCD05864499
• PubChem SID: 160982494
• PubChem CID: 12400112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5118475
• LogD (pH = 7.4): 2.5118475
• Log P: 2.5118475
• Molar Refractivity: 41.5742 cm^3
• Polarizability: 16.964611 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-115°C/0.5mm; 285°C
• Flash Point: >110°C(230°F)
• Density: 1.432
• Partition Coefficient: 2.232
• Hydrophobicity(logP): 0.315

Safety Information

• Storage Warning: Corrosive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3264
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• 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: 95%; 97%; 98%