2-[(4-Methylphenyl)thio]-5-nitrobenzaldehyde
Basic information
- CAS
175278-42-9- Standard SMILES
Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=O)cc1- InChIKey
UTYFHCKVUPSOLA-UHFFFAOYSA-N- Molecular formula
- C14H11NO3S
- Average molar mass
- 273.31 g/mol
- Monoisotopic mass
- 273.04596439
Names & identifiers
- Preferred name
- 2-[(4-Methylphenyl)thio]-5-nitrobenzaldehyde
- IUPAC
- 2-(4-methylphenyl)sulfanyl-5-nitrobenzaldehyde
- English name
- 2-[(4-Methylphenyl)thio]-5-nitrobenzaldehyde
- Molecular formula
- C14H11NO3S
- Molecular weight
- 273.31
Names & synonyms
175278-42-92-[(4-Methylphenyl)thio]-5-nitrobenzaldehyde5-Nitro-2-(p-tolylthio)benzaldehyde2-[(4-methylphenyl)sulfanyl]-5-nitrobenzaldehyde2-(4-methylphenyl)sulfanyl-5-nitrobenzaldehyde2-[(4-Methylphenyl)sulfanyl]-5-nitrobenzenecarbaldehydeMFCD00173708SCHEMBL6929731DTXSID70384288JS-011CSBB002349AKOS005072981
Show more names
TIMTEC-BB SBB002349
5-nitro-2-(p-tolylsulfanyl)benzaldehyde2-(4-methylphenylthio)-5-nitrobenzaldehydeDB-044208CS-03241495-nitro-2-[(4-methylphenyl)sulfanyl]benzaldehydeAJ-797/43209459Benzaldehyde, 2-[(4-methylphenyl)thio]-5-nitro-2-[(4-methylphenyl)sulfanyl]-5-nitrobenzene carbaldehyde
Database identifiers
- CAS
175278-42-9- PubChem CID
- 2801615
- DTXSID
DTXSID70384288
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Melting point
- 157 °C · 157 °C
- Boiling point
- 429.2 · 429.2±45.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- 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
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
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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