5-chlorothiophene-2-sulfonyl chloride

• ChemBase ID: 10257
• Molecular Formular: C4H2Cl2O2S2
• Molecular Mass: 217.09348
• Monoisotopic Mass: 215.88732666
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H2Cl2O2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H
• InChIKey: SORSTNOXGOXWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-chlorothiophene-2-sulfonyl chloride
• Synonyms: 5-Chlorothiophene-2-sulfonyl chloride; 5-Chlorothiophene-2-sulfonylchloride; 5-Chlorothiophene-2-sulfonyl chloride; 2-Chloro-5-(chlorosulphonyl)thiophene; 5-Chlorothiophene-2-sulphonyl chloride; 5-氯噻吩-2-磺酰氯

Database IDs

• CAS Number: 2766-74-7
• MDL Number: MFCD00051667
• Beilstein Number: 130710
• PubChem SID: 24878721; 160973564
• PubChem CID: 2733925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6360273
• LogD (pH = 7.4): 2.6360273
• Log P: 2.6360273
• Molar Refractivity: 40.4826 cm^3
• Polarizability: 17.274012 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C; 25-28°C; 25-28°C
• Boiling Point: 112-117 °C(lit.); 117-120°C/14mm; 117-120°C/14mm; 117-122°C/15mm
• Flash Point: >110°C(230°F)
• Density: 1.623; 1.623 g/mL at 25 °C(lit.)
• Refractive Index: 1.5860; n20/D 1.586(lit.)
• Partition Coefficient: 2.859
• Hydrophobicity(logP): 0.571

Safety Information

• Storage Warning: Corrosive/Keep Cold/Store under Nitrogen; Moisture Sensitive; MOISTURE SENSITIVE, KEEP COLD, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-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 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C4H2Cl2O2S2

DETAILS

Sigma Aldrich - 544272

Packaging
1, 5 g in glass bottle