Basic information
- CAS
887353-11-9- Standard SMILES
O=[N+]([O-])c1ccc(OCc2ccccc2)c(S)c1- InChIKey
IKWZPZBLGGOXNT-UHFFFAOYSA-N- Molecular formula
- C13H11NO3S
- Average molar mass
- 261.3 g/mol
- Monoisotopic mass
- 261.04596439
Names & identifiers
- Preferred name
- 2-Benzyloxy-5-nitrobenzenethiol
- IUPAC
- 5-nitro-2-phenylmethoxybenzenethiol
- English name
- 2-Benzyloxy-5-nitrobenzenethiol
- Molecular formula
- C13H11NO3S
- Molecular weight
- 261.3
Names & synonyms
2-BENZYLOXY-5-NITROBENZENETHIOL887353-11-95-nitro-2-phenylmethoxybenzenethiol2-Benzyloxy-5-nitrobenzenethiol (90%)Benzenethiol,5-nitro-2-(phenylmethoxy)-DTXSID70403428AKOS0302543172-(Benzyloxy)-5-nitrobenzene-1-thiol2-Benzyloxy-5-nitrobenzenethiol (90per cent)5-Nitro-2-(phenylmethoxy)benzenethiolBenzenethiol, 5-nitro-2-(phenylmethoxy)-
Database identifiers
- CAS
887353-11-9- PubChem CID
- 4451735
- DTXSID
DTXSID70403428
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 56.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Melting point
- 81 · 81-84°C
- Boiling point
- 432.7 · 432.7±40.0 °C(Predicted)
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- solubility
- Chloroform, DMSO, Ethyl Acetate
- form
- Solid
- pka
- 5.23 · 5.23±0.48(Predicted)
- color
- Yellow
Chemistry & industry
Suppliers5 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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