2-(Methoxycarbonyl)thiophene-3-carboxylic acid
- Iupac Name：2-methoxycarbonylthiophene-3-carboxylic acid
- CAS No.: 115777-72-5
- Molecular Weight：186.18514
- Modify Date.: 2023-11-07 03:06
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 (isomer)
- 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 InChIkey
- 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 Density
- 1.439±0.06 g/cm3(Predicted)
- 2.1 Melting point
- 122-124 °C
- 2.1 Boiling point
- 353.6±27.0 °C(Predicted)
- 2.1 Refractive index
- 1.585 (Predicted)
- 2.1 Flash Point
- 167.6±23.7 °C (Predicted)
- 2.1 PSA
- 91.84000
- 2.1 logP
- 1.23290
- 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
6. Computational chemical data
- Molecular Weight: 186.18514g/mol
- Molecular Formula: C7H6O4S
- Compound Is Canonicalized: True
- XLogP3-AA: 1.3
- Exact Mass: 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. Recommended Suppliers
-
- Products:3-Fluoro-isonicotinic acid,Osmium tetroxide,Mafenide Hcl,3-Bromopentane,2-Phenylacetoacetonitrile,OSMIUM
- Tel:86-755-33239182
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8. Realated Product Infomation
![5-[2-(methoxycarbonyl)thiophen-3-yl]furan-2-carboxylic acid](https://structimg.guidechem.com/9/45/1730504.png)
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