methyl 3-(chlorosulfonyl)thiophene-2-carboxylate

• ChemBase ID: 10362
• Molecular Formular: C6H5ClO4S2
• Molecular Mass: 240.6845
• Monoisotopic Mass: 239.93177832
• SMILES: c1(S(=O)(=O)Cl)c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H5ClO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3
• InChIKey: PJVJBDAUWILEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)thiophene-2-carboxylate
• Synonyms: 2-Carbomethoxy-3-thiophenesulfonyl chloride; 3-Chlorosulfonylthiophene-2-carboxylic acid methyl ester; Methyl 3-chlorosulfonylthiophene-2-carboxylate; methyl 3-chlorosulfonylthiophene-2-carboxylate; 2-(Methoxycarbonyl)thiophene-3-sulphonyl chloride 95%; 2-Carbomethoxy-3-thiophenesulfonyl chloride; methyl 3-(chlorosulfonyl)thiophene-2-carboxylate; 2-(Methoxycarbonyl)thiophene-3-sulfonyl chloride; 2-甲氧羰基-3-噻吩磺酰氯

Database IDs

• CAS Number: 59337-92-7
• MDL Number: MFCD00068160
• PubChem SID: 160973669; 24878474
• PubChem CID: 2736733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8359072
• LogD (pH = 7.4): 1.8359072
• Log P: 1.8359072
• Molar Refractivity: 49.1674 cm^3
• Polarizability: 19.7866 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64 °C(lit.); 61-64°C; 63-64°C
• Hydrophobicity(logP): -0.139

Safety Information

• Storage Warning: Corrosive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-36/37/39
• TSCA Listed: false; 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-P501; 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 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C6H5ClO4S2

DETAILS

Sigma Aldrich - 540501

Packaging
1, 5, 25 g in glass bottle