2,5-dichlorothiophene-3-sulfonyl chloride

• ChemBase ID: 10357
• Molecular Formular: C4HCl3O2S2
• Molecular Mass: 251.53854
• Monoisotopic Mass: 249.84835431
• SMILES: s1c(c(cc1Cl)S(=O)(=O)Cl)Cl
• Canonical SMILES: Clc1sc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C4HCl3O2S2/c5-3-1-2(4(6)10-3)11(7,8)9/h1H
• InChIKey: JJKSHSHZJOWSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56946-83-9
• EC Number: 000-000-0
• MDL Number: MFCD00051665
• Beilstein Number: 1285315
• PubChem SID: 24878722; 160973664
• PubChem CID: 2736094

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: 19.335276 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/2mm; 256-257 °C(lit.); 256-257°C; 256-257°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.697; 1.697 g/mL at 25 °C(lit.)
• Refractive Index: 1.597; 1.5970; n20/D 1.595(lit.)
• Hydrophobicity(logP): 1.299

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4HCl3O2S2

DETAILS

Sigma Aldrich - 544280

Packaging
1, 5 g in glass bottle