Basic information
- CAS
41480-04-0- Standard SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)Oc2ccccc2)c1- InChIKey
ISRIIYJVEICKKW-UHFFFAOYSA-N- Molecular formula
- C12H9NO5S
- Average molar mass
- 279.27 g/mol
- Monoisotopic mass
- 279.02014356
Names & identifiers
- Preferred name
- Phenyl 3-nitrobenzenesulfonate
- IUPAC
- phenyl 3-nitrobenzenesulfonate
- English name
- 3-Nitrobenzenesulfonic acid phenyl ester
- Molecular formula
- C12H9NO5S
- Molecular weight
- 279.27
Names & synonyms
Phenyl 3-nitrobenzenesulfonateBenzenesulfonic acid, 3-nitro-, phenyl esterNSC 23313Phenyl m-nitrobenzenesulfonateDTXSID0068317RefChem:172939DTXCID0039930ISRIIYJVEICKKW-UHFFFAOYSA-N41480-04-0phenyl 3-nitrobenzene-1-sulfonate3-nitro-benzenesulfonic acid phenyl esterm-Nitrobenzenesulfonic acid, phenyl ester
Show more names
3-Nitrobenzenesulfonic acid phenyl ester
SCHEMBL6030140SCHEMBL27464615NSC23313NSC-23313
Database identifiers
- CAS
41480-04-0- PubChem CID
- 95207
- DTXSID
DTXSID0068317- Nikkaji
- J422.445K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Boiling point
- 449.5 · 449.5±37.0 °C(Predicted)
- Density
- 1.432 · 1.432±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- 3 · Benzenesulfonic acid, 3-nitro-, phenyl ester (41480-04-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 3-nitro-, phenyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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