Benzenesulfonic acid 4-nitro-phenyl ester
Basic information
- CAS
3313-84-6- Standard SMILES
O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccccc2)cc1- InChIKey
KAHNIMUVMKNJPX-UHFFFAOYSA-N- Molecular formula
- C12H9NO5S
- Average molar mass
- 279.27 g/mol
- Monoisotopic mass
- 279.02014356
Names & identifiers
- Preferred name
- Benzenesulfonic acid 4-nitro-phenyl ester
- IUPAC
- (4-nitrophenyl) benzenesulfonate
- English name
- Benzenesulfonic acid p-nitrophenyl ester
- Molecular formula
- C12H9NO5S
- Molecular weight
- 279.27
Names & synonyms
Benzenesulfonic acid 4-nitro-phenyl esterRefChem:563867665-099-0p-nitrophenyl benzenesulfonate4-Nitrophenyl benzenesulfonate3313-84-6NSC406665CHEMBL4854613SCHEMBL14594621DTXSID60324416AKOS000622707NSC-406665
Show more names
(4-nitrophenyl) benzenesulfonateBenzenesulfonic acid p-nitrophenyl esterBenzenesulfonic acid 4-nitrophenyl ester
Z45513638T0512-4739
Database identifiers
- CAS
3313-84-6- PubChem CID
- 347803
- DTXSID
DTXSID60324416- ChEMBL
CHEMBL4854613- EC Number
- 665-099-0
- Nikkaji
- J293.895B
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
- 397
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 335 · H335-H318-H315-H317
- Precautionary statements
- 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H335-H318-H315-H317
- Precautionary statements
- P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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