ethyl 6-chloro-4-[(2-nitrobenzyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
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Basic information
- CAS
866134-55-6- Standard SMILES
CCOC(=O)C1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c2cc(Cl)ccc2O1- InChIKey
JKBMUUVWDHDNNA-UHFFFAOYSA-N- Molecular formula
- C18H17ClN2O7S
- Average molar mass
- 440.9 g/mol
- Monoisotopic mass
- 440.0444998
Names & identifiers
- Preferred name
- ethyl 6-chloro-4-[(2-nitrobenzyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
- IUPAC
- ethyl 6-chloro-4-[(2-nitrophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
- English name
- ETHYL 6-CHLORO-4-[(2-NITROBENZYL)SULFONYL]-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-2-CARBOXYLATE
- Molecular formula
- C18H17ClN2O7S
- Molecular weight
- 440.85
Names & synonyms
866134-55-6ethyl 6-chloro-4-[(2-nitrobenzyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylateethyl 6-chloro-4-[(2-nitrophenyl)methanesulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylateethyl 6-chloro-4-[(2-nitrophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylateAKOS0050998937X-0256SR-01000309374SR-01000309374-1Ethyl 6-chloro-4-((2-nitrobenzyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylateethyl6-chloro-4-[(2-nitrophenyl)methanesulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate2H-1,4-Benzoxazine-2-carboxylic acid, 6-chloro-3,4-dihydro-4-[[(2-nitrophenyl)methyl]sulfonyl]-, ethyl ester
Database identifiers
- CAS
866134-55-6- PubChem CID
- 3753435
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 708
Physicochemical properties
- Boiling point
- 601.9 · 601.9±65.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- -4.76 · -4.76±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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