(1-(3-Chlorophenyl)-3-(4-(methylthio)phenyl)-1H-pyrazol-4-YL)methanol
Basic information
- CAS
618383-40-7- Standard SMILES
CSc1ccc(-c2nn(-c3cccc(Cl)c3)cc2CO)cc1- InChIKey
KBTNUJBRJNARDG-UHFFFAOYSA-N- Molecular formula
- C17H15ClN2OS
- Average molar mass
- 330.8 g/mol
- Monoisotopic mass
- 330.059362
Names & identifiers
- Preferred name
- (1-(3-Chlorophenyl)-3-(4-(methylthio)phenyl)-1H-pyrazol-4-YL)methanol
- IUPAC
- [1-(3-chlorophenyl)-3-(4-methylsulfanylphenyl)pyrazol-4-yl]methanol
- English name
- (1-(3-Chlorophenyl)-3-(4-(methylthio)phenyl)-1H-pyrazol-4-yl)methanol
- Molecular formula
- C17H15ClN2OS
- Molecular weight
- 330.83
Names & synonyms
618383-40-7(1-(3-CHLOROPHENYL)-3-(4-(METHYLTHIO)PHENYL)-1H-PYRAZOL-4-YL)METHANOLRefChem:391694649-475-1AKOS024412301{1-(3-chlorophenyl)-3-[4-(methylsulfanyl)phenyl]-1H-pyrazol-4-yl}methanolSALOR-INT L324507-1EA1H-Pyrazole-4-methanol, 1-(3-chlorophenyl)-3-[4-(methylthio)phenyl]-
Database identifiers
- CAS
618383-40-7- PubChem CID
- 3250429
- EC Number
- 649-475-1
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 63.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Boiling point
- 539.3 · 539.3±50.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 13.7 · 13.70±0.10(Predicted)
- Hazard statements
- 413 · H413
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- Hazard statements
- H413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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