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2-(Methoxycarbonyl)thiophene-3-carboxylic acid structure

2-(Methoxycarbonyl)thiophene-3-carboxylic acid

 
1. Names and Identifiers
1.1 Name
2-(Methoxycarbonyl)thiophene-3-carboxylic acid
1.2 Synonyms
2,3-Thiophenedicarboxylic acid, 2-methyl ester; 2-methoxycarbonylthiophene-3-carboxylic acid;
1.3 CAS No.
115777-72-5
1.4 CID
13899777
1.5 Molecular Formula
C7H6O4S
1.6 Inchi
InChI=1S/C7H6O4S/c1-11-7(10)5-4(6(8)9)2-3-12-5/h2-3H,1H3,(H,8,9)
1.7 InChkey
XLKOQFSMGITOGW-UHFFFAOYSA-N
1.8 Canonical Smiles
COC(=O)C1=C(C=CS1)C(=O)O
1.9 Isomers Smiles
COC(=O)C1=C(C=CS1)C(=O)O
2. Properties
2.1 pKa
3.24±0.20(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Synthesis Route
115777-72-5Total: 3 Synthesis Route
 
67-56-1
67-56-1 382 Suppliers
 
6007-83-6
6007-83-6 9 Suppliers
 
115777-72-5
115777-72-5 3 Suppliers
 
67-56-1
67-56-1 382 Suppliers
 
1451-95-2
1451-95-2 7 Suppliers
 
115777-72-5
115777-72-5 3 Suppliers
 
14300-68-6
14300-68-6 14 Suppliers
5. Precursor and Product
6. Computed Properties
  • Molecular Weight:186.18514g/mol
  • Molecular Formula:C7H6O4S
  • Compound Is Canonicalized:True
  • Exact Mass:1.3
  • XLogP3-AA:185.99867984
  • Monoisotopic Mass:185.99867984
  • Complexity:204
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:91.8
  • Heavy Atom Count::12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint:AAADcYBgOABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQACAAADACE2AKyCYAABgiMAiDSCAADAIAkCBBIiBkACMgIJjKgNBiAUQAkwAEouYbLAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Toltal 3 Suppliers View more
Tel: Update Time:2019/07/29
Tel: Update Time:2019/02/23
Tel: Update Time:2019/04/01
8. Realated Product Infomation
 
 
 
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