2-Nitrobenzyl tosylate
Basic information
- CAS
20444-09-1- Standard SMILES
Cc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])cc1- InChIKey
MCVVDMSWCQUKEV-UHFFFAOYSA-N- Molecular formula
- C14H13NO5S
- Average molar mass
- 307.32 g/mol
- Monoisotopic mass
- 307.05144369
Names & identifiers
- Preferred name
- 2-Nitrobenzyl tosylate
- IUPAC
- (2-nitrophenyl)methyl 4-methylbenzenesulfonate
- English name
- 2-Nitrobenzyl p-toluenesulfonate
- Molecular formula
- C14H13NO5S
- Molecular weight
- 307.32
Names & synonyms
2-nitrobenzyl tosylate20444-09-1DTXSID00340110RefChem:264328DTXCID80291191(2-nitrophenyl)methyl 4-methylbenzene-1-sulfonate(2-nitrophenyl)methyl 4-methylbenzenesulfonate2-Nitrobenzyl 4-methylbenzenesulfonateo-nitrobenzyl tosylateSCHEMBL59186Benzenemethanol, 2-nitro-, 4-methylbenzenesulfonateSCHEMBL36298259
Show more names
2-Nitrobenzyl p-toluenesulfonateBenzenemethanol, 2-nitro-, 1-(4-methylbenzenesulfonate)
AKOS0220096392-Nitrobenzyl 4-methylbenzenesulfonate #EN300-37153115Benzenemethanol, 2-nitro-, 4-methylbenzenesulfonate (ester)
Database identifiers
- CAS
20444-09-1- PubChem CID
- 561663
- DTXSID
DTXSID00340110- Nikkaji
- J752.496J
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 445
Physicochemical properties
- Boiling point
- 476 · 476.0±33.0 °C(Predicted)
- Density
- 1.357 · 1.357±0.06 g/cm3(Predicted)
- InChI
- InChI=1S/C14H13NO5S/c1-11-6-8-13(9-7-11)21(18,19)20-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
- InChIKey
- MCVVDMSWCQUKEV-UHFFFAOYSA-N
- SMILES
- S(C1C=CC(C)=CC=1)(=O)(=O)OCC1C=CC=CC=1N(=O)=O
Related reactions
2 records
Compound notes
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