ethyl 4-phenyl-1H-pyrazole-3-carboxylate
Basic information
- CAS
6963-62-8- Standard SMILES
CCOC(=O)c1[nH]ncc1-c1ccccc1- InChIKey
BQUUXGPEWAUSLS-UHFFFAOYSA-N- Molecular formula
- C12H12N2O2
- Average molar mass
- 216.24 g/mol
- Monoisotopic mass
- 216.08987763
Names & identifiers
- Preferred name
- ethyl 4-phenyl-1H-pyrazole-3-carboxylate
- IUPAC
- ethyl 4-phenyl-1H-pyrazole-5-carboxylate
- English name
- 1H-Pyrazole-3-carboxylic acid, 4-phenyl-, ethyl ester
- Molecular formula
- C12H12N2O2
- Molecular weight
- 216.24
Names & synonyms
ethyl 4-phenyl-1H-pyrazole-3-carboxylate6963-62-8ethyl 4-phenyl-1h-pyrazole-5-carboxylate1H-Pyrazole-3-carboxylic acid, 4-phenyl-, ethyl esterMFCD019275094-phenyl-1H-Pyrazole-3-carboxylic acid ethyl esterNSC55495Ethyl4-phenyl-1H-pyrazole-3-carboxylateSCHEMBL9586577CHEMBL3931372SCHEMBL25281092DTXSID10288372
Show more names
NSC 55495Ethyl 4-Phenylpyrazole-3-carboxylate
BQUUXGPEWAUSLS-UHFFFAOYSA-Nethyl 4-phenyl-3-pyrazolecarboxylateNSC-55495RB3365AKOS016001653CS-W006159DS-3605SY034117
Database identifiers
- CAS
6963-62-8- PubChem CID
- 244544
- DTXSID
DTXSID10288372- ChEMBL
CHEMBL3931372- Nikkaji
- J337.011I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Melting point
- 164 · 164-165℃
- Boiling point
- 428.5 · 428.5±38.0 °C(Predicted)
- Density
- 1.196 · 1.196±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 10.98 · 10.98±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-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
- P261-P305+P351+P338
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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