4-(Benzylthio)-3-nitrobenzaldehyde
Basic information
- CAS
175278-44-1- Standard SMILES
O=Cc1ccc(SCc2ccccc2)c([N+](=O)[O-])c1- InChIKey
UIXPQYSMFXQEMB-UHFFFAOYSA-N- Molecular formula
- C14H11NO3S
- Average molar mass
- 273.31 g/mol
- Monoisotopic mass
- 273.04596439
Names & identifiers
- Preferred name
- 4-(Benzylthio)-3-nitrobenzaldehyde
- IUPAC
- 4-benzylsulfanyl-3-nitrobenzaldehyde
- English name
- 4-(Benzylthio)-3-nitrobenzaldehyde
- Molecular formula
- C14H11NO3S
- Molecular weight
- 273.31
Names & synonyms
175278-44-14-(Benzylthio)-3-nitrobenzaldehyde4-(Benzylsulfanyl)-3-nitrobenzenecarbaldehyde4-benzylsulfanyl-3-nitrobenzaldehyde4-(benzylsulfanyl)-3-nitrobenzaldehydeMFCD001737104-Benzylthio-3-nitrobenzaldehydeBenzaldehyde, 3-nitro-4-[(phenylmethyl)thio]-SCHEMBL13220796DTXSID30384289JS-090C4-benzylsulfanyl-3-nitro-benzaldehyde
Show more names
3-nitro-4-(phenylmethylthio)benzaldehyde
AKOS005072984DB-017667CS-0328505
Database identifiers
- CAS
175278-44-1- PubChem CID
- 2801619
- DTXSID
DTXSID30384289
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Melting point
- 170 · 170-172
- Boiling point
- 432.9 · 432.9±45.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- Comptox DTXSID
- 30384289 · DTXSID30384289
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H332-H315-H319-H335
- Precautionary statements
- 260 · P260-P280-P301+P310
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2930909899 · 2930909899
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
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302+H332-H315-H319-H335
- Precautionary statements
- P260-P280-P301+P310
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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