4,5-dichlorothiophene-2-sulfonyl chloride

• ChemBase ID: 142238
• Molecular Formular: C4HCl3O2S2
• Molecular Mass: 251.53854
• Monoisotopic Mass: 249.84835431
• SMILES: c1c(c(sc1S(=O)(=O)Cl)Cl)Cl
• Canonical SMILES: Clc1sc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C4HCl3O2S2/c5-2-1-3(10-4(2)6)11(7,8)9/h1H
• InChIKey: IVTWLTRKVRJPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichlorothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4,5-dichlorothiophene-2-sulfonyl chloride
• Synonyms: 4,5-Dichlorothiophene-2-sulfonyl chloride; 2,3-Dichlorothiophene-5-sulfonyl chloride; 4,5-Dichlorothiophene-2-sulfonyl chloride; 2,3-二氯噻吩-5-磺酰氯; 2,3-二氯-5-氯磺酰基噻吩

Database IDs

• CAS Number: 126714-85-0
• EC Number: 000-000-0
• MDL Number: MFCD00052092
• Beilstein Number: 161983
• PubChem SID: 24883743; 162236468
• PubChem CID: 518622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.240072
• LogD (pH = 7.4): 3.240072
• Log P: 3.240072
• Molar Refractivity: 45.2874 cm^3
• Polarizability: 19.308256 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57°C; 54-58 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4HCl3O2S2

DETAILS

Sigma Aldrich - 650285

Packaging
1, 10 g in glass bottle