1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, methyl ester, (E)-
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Basic information
- CAS
86617-08-5- Standard SMILES
COC(=O)[C@H]1Oc2ccc(Cl)cc2[C@](C)(c2cccs2)O1- InChIKey
CRKPBIGCTXSLCR-LSDHHAIUSA-N- Molecular formula
- C15H13ClO4S
- Average molar mass
- 324.8 g/mol
- Monoisotopic mass
- 324.0223078
Names & identifiers
- Preferred name
- 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, methyl ester, (E)-
- IUPAC
- methyl (2S,4R)-6-chloro-4-methyl-4-thiophen-2-yl-1,3-benzodioxine-2-carboxylate
- English name
- 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, m ethyl ester, (E)-
- Molecular formula
- C15H13ClO4S
- Molecular weight
- 324.78
Names & synonyms
BRN 50999221,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, methyl ester, (E)-86617-08-54H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, methyl ester, trans-trans-6-Chloro-4-methyl-4-(2-thienyl)-1,3-benzodioxan-2-carboxylic acid methyl esterDTXSID10235705RefChem:217819DTXCID00158196Methyl (2S,4R)-6-chloro-4-methyl-4-(thiophen-2-yl)-2H,4H-1,3-benzodioxine-2-carboxylate1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, m ethyl ester, (E)-4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, methyl ester, trans- (9CI)
Database identifiers
- CAS
86617-08-5- PubChem CID
- 3070552
- DTXSID
DTXSID10235705
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 73 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 407
Physicochemical properties
- Boiling point
- 455 · 455.0±45.0 °C(Predicted)
- Density
- 1.353 · 1.353±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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