thiophene-2-sulfonyl chloride

• ChemBase ID: 8750
• Molecular Formular: C4H3ClO2S2
• Molecular Mass: 182.64842
• Monoisotopic Mass: 181.92629902
• SMILES: S(=O)(=O)(c1sccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccs1
• InChI: InChI=1S/C4H3ClO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H
• InChIKey: VNNLHYZDXIBHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 2-thiophenesulfonyl chloride
• Synonyms: 2-Thiophenesulfonyl chloride; Thiophene-2-sulfonyl chloride; Thiophene-2-sulfonyl chloride; 2-Thiophenesulfonylchloride; 2-(Chlorosulphonyl)thiophene; Thiophene-2-sulphonyl chloride; 2-噻酚磺酰氯; 噻吩-2-磺酰氯

Database IDs

• CAS Number: 16629-19-9
• EC Number: 240-677-1
• MDL Number: MFCD00005426
• Beilstein Number: 123536
• PubChem SID: 160972057; 24855415
• PubChem CID: 85518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8659868
• LogD (pH = 7.4): 1.8659868
• Log P: 1.8659868
• Molar Refractivity: 36.5179 cm^3
• Polarizability: 15.230471 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31°C; 30 - 32°C; 30-32 °C(lit.); 30-32°C; 30-34 °C
• Boiling Point: 130-132 °C/14 mmHg(lit.); 130-132°C/14mm; 80-81°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Refractive Index: 1.5730
• Hydrophobicity(logP): -0.184

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• 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: 20-23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: true; 是
• 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: 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: ≥97.0% (GC); 95%; 96%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C4H3ClO2S2

DETAILS

Sigma Aldrich - 255335

Packaging
1, 5, 25 g in glass bottle