4-(thiophen-2-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 297302
• Molecular Formular: C10H7ClO2S2
• Molecular Mass: 258.74438
• Monoisotopic Mass: 257.95759914
• SMILES: c1cc(sc1)c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1cccs1
• InChI: InChI=1S/C10H7ClO2S2/c11-15(12,13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H
• InChIKey: IRDZCMUQNGEQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(thiophen-2-yl)benzenesulfonyl chloride
• Synonyms: 4-(2-Thienyl)benzenesulfonyl chloride; 4-(2-噻吩基)苯磺酰氯

Database IDs

• CAS Number: 209592-91-6
• MDL Number: MFCD11655569
• PubChem SID: 180682833
• PubChem CID: 18387759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3439221
• LogD (pH = 7.4): 3.3439221
• Log P: 3.3439221
• Molar Refractivity: 62.2783 cm^3
• Polarizability: 25.955847 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-108°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• 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: 96%