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Basic information
- CAS
400076-29-1- Standard SMILES
O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccccc1Cl- InChIKey
XRXLIOPCXHGGGZ-UHFFFAOYSA-N- Molecular formula
- C17H11ClN2O2S
- Average molar mass
- 342.807 g/mol
- Monoisotopic mass
- 342.02297627
Names & identifiers
- Preferred name
- 4-[(2-Chlorophenyl)thio]-2-phenyl-5-pyrimidinecarboxylic acid
- IUPAC
- 4-[(2-Chlorophenyl)sulfanyl]-2-phenylpyrimidine-5-carboxylic acid
- English name
- 4-[(2-chlorophenyl)sulfanyl]-2-phenyl-5-pyrimidinecarboxylic acid
- Molecular formula
- C17H11ClN2O2S
- Molecular weight
- 342.8
Names & synonyms
5-Pyrimidinecarboxylic acid, 4-[(2-chlorophenyl)thio]-2-phenyl-4-[(2-chlorophenyl)sulfanyl]-2-phenyl-5-pyrimidinecarboxylic acid
Database identifiers
- CAS
400076-29-1- PubChem CID
- 1474615
- DTXSID
DTXSID901182014- ChEMBL
CHEMBL1392963
Properties
Physicochemical properties
- Boiling point
- 413.2 · 413.2±45.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 1.98 · 1.98±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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 statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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