Basic information
- CAS
107865-59-8- Standard SMILES
COc1ccc([N+](=O)[O-])cc1C[S+](C)C- InChIKey
WZWZBLLLPIHNTI-UHFFFAOYSA-N- Molecular formula
- C10H14NO3S+
- Average molar mass
- 228.29 g/mol
- Monoisotopic mass
- 228.06943948
Names & identifiers
- Preferred name
- (2-Methoxy-5-nitrobenzyl)dimethylsulphonium bromide
- IUPAC
- (2-methoxy-5-nitrophenyl)methyl-dimethylsulfanium
Names & synonyms
EINECS 264-876-8NSC 240871(2-Methoxy-5-nitrobenzyl)dimethylsulphonium bromideRefChem:206111264-876-864415-08-3[(2-Methoxy-5-nitrophenyl)methyl]dimethylsulfoniumSCHEMBL8080552U7YF4K874LSulfonium, [(2-methoxy-5-nitrophenyl)methyl]dimethyl-[(2-Methoxy-5-nitrophenyl)methyl]dimethylsulfonium cation107865-59-8
Database identifiers
- CAS
107865-59-8、64415-08-3- PubChem CID
- 3085294
- UNII
- U7YF4K874L
- EC Number
- 264-876-8
- Nikkaji
- J301.848B
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 56.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 1
- Complexity
- 217
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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