cuprio thiophene-2-carboxylate

• ChemBase ID: 140764
• Molecular Formular: C5H3CuO2S
• Molecular Mass: 190.68712
• Monoisotopic Mass: 189.91497284
• SMILES: c1cc(sc1)C(=O)O[Cu]
• Canonical SMILES: [Cu]OC(=O)c1cccs1
• InChI: InChI=1S/C5H4O2S.Cu/c6-5(7)4-2-1-3-8-4;/h1-3H,(H,6,7);/q;+1/p-1
• InChIKey: SFJMFSWCBVEHBA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: cuprio thiophene-2-carboxylate
• IUPAC Traditional name: cuprio thiophene-2-carboxylate
• Synonyms: (2-Thiophenecarboxylato)copper; 2-Thiophenecarboxylic acid, copper complex; Cu(TC); Cuprous 2-thiophenecarboxylate; Cu (TC); Copper(I) thiophene-2-carboxylate; 噻吩-2-甲酸亚铜

Database IDs

• CAS Number: 68986-76-5
• MDL Number: MFCD02183524
• PubChem SID: 162235004; 24885718
• PubChem CID: 3825601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3463
• LogD (pH = 7.4): 1.3463
• Log P: 1.3463
• Molar Refractivity: 29.2765 cm^3
• Polarizability: 14.714536 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C5H3CuO2S

DETAILS

Sigma Aldrich - 682500

Packaging
1 g in glass bottle
Application
Reactant or reagent involved in:
• Studies of xenobiotic response to herbicide safener derivatives1
• Synthesis of functionalized BODIPY dye analogs2
• Orthogonal cross-coupling reactions3
• Preparation of parent borondipyrromethene system4
• Copper mediated cross-coupling5,6