Thiophene-2,3-dicarboxylicacid
- Iupac Name：thiophene-2,3-dicarboxylic acid
- CAS No.: 1451-95-2
- Molecular Weight：172.16
- Modify Date.: 2022-11-07 18:45
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 (isomer)
- 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 InChIkey
- 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. Properties
- 2.1 Density
- 1.655
- 2.1 Boiling point
- 405.9°Cat760mmHg
- 2.1 Refractive index
- 1.666
- 2.1 Flash Point
- 199.3°C
- 2.1 Precise Quality
- 171.98300
- 2.1 PSA
- 102.84000
- 2.1 logP
- 1.14450
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
1451-95-2Total: 20 Synthesis Route
6. Computational chemical data
- Molecular Weight: 172.16g/mol
- Molecular Formula: C6H4O4S
- Compound Is Canonicalized: True
- XLogP3-AA: 1
- Exact Mass: 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==
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