Basic information
- CAS
339275-97-7- Standard SMILES
COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1Cl- InChIKey
CWGCYJGOFZYJAU-UHFFFAOYSA-N- Molecular formula
- C12H9Cl3N2OS
- Average molar mass
- 335.6 g/mol
- Monoisotopic mass
- 333.950117
Names & identifiers
- Preferred name
- 4-Chloro-2-[(3,4-dichlorobenzyl)sulfanyl]-5-methoxypyrimidine
- IUPAC
- 4-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
- English name
- 4-CHLORO-2-[(3,4-DICHLOROBENZYL)SULFANYL]-5-METHOXYPYRIMIDINE
- Molecular formula
- C12H9Cl3N2OS
- Molecular weight
- 335.64
Names & synonyms
339275-97-74-chloro-2-[(3,4-dichlorobenzyl)sulfanyl]-5-methoxypyrimidine4-chloro-2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-5-methoxypyrimidine4-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidineMLS000325857CHEMBL1455281HMS2456J18AKOS0050898464J-656SSMR000169773MLS000325857-024-CHLORO-2-[(3,4-DICHLOROBENZYL)SULFANYL]-5-PYRIMIDINYL METHYL ETHER
Show more names
Pyrimidine, 4-chloro-2-[[(3,4-dichlorophenyl)methyl]thio]-5-methoxy-
Database identifiers
- CAS
339275-97-7- PubChem CID
- 1476475
- ChEMBL
CHEMBL1455281
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 60.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Boiling point
- 455 · 455.0±45.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- -1.27 · -1.27±0.49(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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