Basic information
- CAS
5394-11-6- Standard SMILES
N#CSCc1cc([N+](=O)[O-])ccc1O- InChIKey
UJQPFKJEDQKYEF-UHFFFAOYSA-N- Molecular formula
- C8H6N2O3S
- Average molar mass
- 210.21 g/mol
- Monoisotopic mass
- 210.00991323
Names & identifiers
- Preferred name
- 2-Hydroxy-5-nitrobenzyl thiocyanate
- IUPAC
- (2-hydroxy-5-nitrophenyl)methyl thiocyanate
Names & synonyms
5394-11-62-hydroxy-5-nitrobenzyl thiocyanateNSC536(2-hydroxy-5-nitrophenyl)methyl thiocyanate4-nitro-2-(thiocyanatomethyl)phenolDTXSID30277041NSC-536DS-005472THIOCYANIC ACID, 2-HYDROXY-5-NITROBENZYL ESTER
Database identifiers
- CAS
5394-11-6- PubChem CID
- 219342
- DTXSID
DTXSID30277041- Nikkaji
- J1.623.979H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 257
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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