7-fluoro-8-methyl-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
- Iupac Name：sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
- CAS No.: 122547-49-3
- Molecular Weight：307.296
- Modify Date.: 2022-03-29 12:13
1. Names and Identifiers
- 1.1 Name
- 7-fluoro-8-methyl-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
- 1.2 CAS No.
- 122547-49-3
- 1.3 CID
- 23663972
- 1.4 Molecular Formula
- [Cu(C5H3N(NCHC6H3(OCH3)O)2)] (isomer)
- 1.5 Inchi
- InChI=1S/C12H15NO5S.Na/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6-,7+,11-;/m1./s1
- 1.6 InChkey
- ICSAXRANXQSPQP-VUKDEKJYSA-M
- 1.7 Canonical Smiles
- CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)[O-])O.[Na+]
- 1.8 Isomers Smiles
- C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)[O-])O.[Na+]
2. Properties
- 3.1 Melting point
- 110-113°C
- 3.1 Vapour pressure
- 2.23E-15mmHg at 25°C
- 3.1 Precise Quality
- 307.04900
- 3.1 PSA
- 115.20000
- 3.1 logP
- -1.02310
4. 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
5. Computational chemical data
- Molecular Weight: 307.296g/mol
- Molecular Formula: [Cu(C5H3N(NCHC6H3(OCH3)O)2)]
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 307.04903800
- Monoisotopic Mass: 307.04903800
- Complexity: 483
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 115
- Heavy Atom Count: 20
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADccByOCBAAAAAAAAAAAAAAABYASIAAAAAAAAABAAAAAAAAAAAHgQACAAADRzlwAaCCAMABgiIAAXQWAAAAABgABAACAGIAEgCFB4goCAGUAAGpgC4IQKAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
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