2-Nitrothioanisole
Basic information
- CAS
3058-47-7- Standard SMILES
CSc1ccccc1[N+](=O)[O-]- InChIKey
LYERWKWSYZQUDA-UHFFFAOYSA-N- Molecular formula
- C7H7NO2S
- Average molar mass
- 169.2 g/mol
- Monoisotopic mass
- 169.01974964
Names & identifiers
- Preferred name
- 2-Nitrothioanisole
- IUPAC
- 1-methylsulfanyl-2-nitrobenzene
- English name
- 2-Nitrothioanisole
- Molecular formula
- C7H7NO2S
- Molecular weight
- 169.2
Names & synonyms
2-Nitrothioanisole3058-47-7Methyl (2-nitrophenyl)sulfane1-methylsulfanyl-2-nitrobenzene1-(methylsulfanyl)-2-nitrobenzeneBenzene, 1-(methylthio)-2-nitro-methyl(2-nitrophenyl)sulfaneMFCD03094691methyl-(2-nitro-phenyl)-sulfideNSC628521-methylsulfanyl-2-nitro-benzene2-methylthio-1-nitrobenzene
Show more names
o-Nitrothioanisole2-Nitrothioanisole98%o-(Methylthio)nitrobenzene1-Methylthio-2-nitrobenzene1-(Methylthio)-2-nitrobenzene1-Nitro-2-(methylthio)benzeneBenzene,1-(methylthio)-2-nitro-
NCIOpen2_000171SCHEMBL2881438SCHEMBL3384869SCHEMBL6870788SCHEMBL9727595SCHEMBL16954688LYERWKWSYZQUDA-UHFFFAOYSA-DTXSID40289695
Database identifiers
- CAS
3058-47-7- PubChem CID
- 247724
- DTXSID
DTXSID40289695- Nikkaji
- J380.971D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 146
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 64.5 °C · 64.5°C
- Boiling point
- 264.7 · 264.7±23.0 °C(Predicted)
- Density
- 1.2628 · 1.2628
- refractive index
- 1.6246 · 1.6246 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Sensitive
- Stench
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Note
- Harmful/Stench
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_note
- Harmful/Stench
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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