Encyclopedia / Pharmaceutical Intermediates / Organic Intermediate / Pharmaceutical

Thiophene-2,3-dicarboxylicacid

CAS：1451-95-2
MW:172.16
MF：C6H4O4S

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Names and ldentifier
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Thiophene-2,3-dicarboxylicacid

1.2 Synonyms: thiophene-2,3-dicarboxylate;

1.3 CAS No.: 1451-95-2

1.4 CID: 255852

1.5 Molecular Formula: C6H4O4S

1.6 Inchi: InChI=1S/C6H4O4S/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)

1.7 InChkey: HIHKYDVSWLFRAY-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CSC(=C1C(=O)O)C(=O)O

1.9 Isomers Smiles: C1=CSC(=C1C(=O)O)C(=O)O

2. 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

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3. Synthesis Route

1451-95-2Total: 20 Synthesis Route

124-38-9 151 Suppliers

1451-95-2 7 Suppliers

632-16-6 30 Suppliers

1451-95-2 7 Suppliers

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4. Precursor and Product

precursor:

97759-73-4

1918-78-1

124-38-9

6628-79-1

527-72-0

632-16-6

5271-67-0

765-50-4

18853-42-4

98331-03-4

product:

14300-68-6

63599-98-4

6007-83-6

25796-77-4

250-65-7

91533-21-0

115777-72-5

5. Computed Properties

Molecular Weight：172.16g/mol
Molecular Formula：C₆H₄O₄S
Compound Is Canonicalized：True
Exact Mass：1
XLogP3-AA：171.98302978
Monoisotopic Mass：171.98302978
Complexity：191
Rotatable Bond Count：2
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：103
Heavy Atom Count：：11
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：AAADcYBgOABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQACAAADACE2ACwCYAAAgiMAiDSCAADAIAkCBBIiBkACMgIJjKgFBCAUQAkwAEomYbLAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==