1-Phenyl-3-carbethoxy-5-pyrazolone
Basic information
- CAS
89-33-8- Standard SMILES
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1- InChIKey
WBFXQKNQVZMOSQ-UHFFFAOYSA-N- Molecular formula
- C12H12N2O3
- Average molar mass
- 232.23 g/mol
- Monoisotopic mass
- 232.08479225
Names & identifiers
- Preferred name
- 1-Phenyl-3-carbethoxy-5-pyrazolone
- IUPAC
- ethyl 5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
- English name
- Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate
- Molecular formula
- C12H12N2O3
- Molecular weight
- 232.24
Names & synonyms
89-33-8Ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate1-phenyl-3-carbethoxy-5-pyrazoloneEthyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylateethyl 5-oxo-1-phenyl-4H-pyrazole-3-carboxylate1-Phenyl-3-carbethoxypyrazoloneDTXSID50447381H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-, ethyl esterUNII-87C344GV0DEINECS 201-899-4NSC 49150DTXCID3024738
Show more names
CEPCARBETHOXYPYRAZOLONEProtected U-U 5’-Di-O-acetyl-U-5’PCEP (CarbethoxyPyrazolone)PHENYL CARBETHOXY PYRAZOLONE1-PHYNYL-3-CARBETHOXY-5-PYRAZOLONE1-Phenyl-3-carboethoxy-5-pyrazolone1-PHENYL-3-ETHOXYCARBONYL-5-PYRAZALONE
EC 201-899-487C344GV0DNSC-49150NSC-57876RefChem:76963DTXCID503496931-PHENYL-3-ETHOXYCARBONYLE-5-PYRAZOLONE1H-PYRAZOLE-3-CARBOXYLIC ACID, 5-HYDROXY-1-PHENYL-, ETHYL ESTER
Database identifiers
- CAS
89-33-8- PubChem CID
- 66636
- DTXSID
DTXSID5044738- ChEMBL
CHEMBL1525042- EC Number
- 201-899-4
- Nikkaji
- J68.931I
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 346
Experimental & physicochemical properties
Solubility32.1 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section164.9 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5044738]
Physicochemical properties
- Melting point
- 181.5 · 181.5-182.5 °C
- Boiling point
- 335.3 · 335.3±25.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- vapor pressure
- 0.001 Pa · 0.001Pa at 20℃
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- pka
- -0.36 · -0.36±0.50(Predicted)
- InChI
- InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
- InChIKey
- WBFXQKNQVZMOSQ-UHFFFAOYSA-N
- SMILES
- N1(C2=CC=CC=C2)C(=O)CC(C(OCC)=O)=N1
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
This chemical does not meet GHS hazard criteria for 4.5% (2 of 44) of reports.
Warning
H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate (EC: 201-899-4)
Hazard Classes and CategoriesAcute Tox. 4 (93.2%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-, ethyl ester: ACTIVE
Applications
UsesEthyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate is used for the coupling components used in the synthesis of CI Pigment Red varieties 38, 39, and 42.
Upstream & downstream products
Downstream products
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Related reactions
1 records
Compound notes
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