methyl 3-phenyl-1H-pyrazole-5-carboxylate

HCID 644585

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Basic information

CAS: 56426-35-8
Standard SMILES: COC(=O)c1cc(-c2ccccc2)n[nH]1
InChIKey: ROXAFVODFXYSFO-UHFFFAOYSA-N
Molecular formula: C11H10N2O2
Average molar mass: 202.213 g/mol
Monoisotopic mass: 202.07422756

Names & identifiers

Preferred name: methyl 3-phenyl-1H-pyrazole-5-carboxylate
IUPAC: Methyl 3-phenyl-1H-pyrazole-5-carboxylate
English name: 5-Phenyl-1H-pyrazole-3-carboxylic acid methyl ester
Molecular formula: C11H10N2O2
Molecular weight: 202.21

Names & synonyms

AKOS B024669ART-CHEM-BB B024669TIMTEC-BB SBB009683Methyl-3-phenyl-1H-pyrazol-5-carboxylate3-(Methoxycarbonyl)-5-phenyl-1H-pyrazoleMethyl 5-phenyl-1H-pyrazole-3-carboxylate5-phenyl-1H-pyrazole-3-carboxylic acid Methyl este5-Phenyl-1H-pyrazole-3-carboxylic acid methyl ester1H-Pyrazole-3-carboxylic acid, 5-phenyl-, Methyl ester3-(Methoxycarbonyl)-5-phenyl-1H-pyrazole, [3-(Methoxycarbonyl)-1H-pyrazol-5-yl]benzene

Database identifiers

CAS: 56426-35-8
PubChem CID: 644585
DTXSID: DTXSID50349390
ChEMBL: CHEMBL1493025
EC Number: 963-824-8
Nikkaji: J2.467.969A

Properties

Physicochemical properties

Melting point: 180 · 180~182℃
Boiling point: 422 · 422.0±33.0 °C(Predicted)
Density: 1.1085 g/cm3 · 1.1085 g/cm3(Temp: 19.1 °C)
storage temp.: 2 · 2-8°C
pka: 10.56 · 10.56±0.10(Predicted)
InChI: InChI=1S/C11H10N2O2/c1-15-11(14)10-7-9(12-13-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)
InChIKey: ROXAFVODFXYSFO-UHFFFAOYSA-N
SMILES: N1C(C2=CC=CC=C2)=CC(C(OC)=O)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280-P271
Hazard Codes: Xi
HS Code: 2933199090 · 2933199090