ethyl 3-methyl-1H-pyrazole-4-carboxylate

HCID 227598

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Basic information

CAS: 85290-78-4
Standard SMILES: CCOC(=O)c1cn[nH]c1C
InChIKey: HHYVTIKYZUMDIL-UHFFFAOYSA-N
Molecular formula: C7H10N2O2
Average molar mass: 154.17 g/mol
Monoisotopic mass: 154.07422756

Names & identifiers

Preferred name: ethyl 3-methyl-1H-pyrazole-4-carboxylate
IUPAC: ethyl 5-methyl-1H-pyrazole-4-carboxylate
English name: ethyl-3-methyl-1H-pyrazole-4-carboxylate
Molecular formula: C7H10N2O2
Molecular weight: 154.17

Names & synonyms

ethyl 3-methyl-1H-pyrazole-4-carboxylateDTXSID101005779RefChem:595014DTXCID501432657839-637-185290-78-4ethyl 5-methyl-1H-pyrazole-4-carboxylateEthyl 3-Methylpyrazole-4-carboxylate861585-81-1Ethyl 5-methylpyrazole-4-carboxylate1H-Pyrazole-4-carboxylic acid, 3-methyl-, ethyl esterEthyl-3-methyl-1H-pyrazole-4-carboxylate

Show more names

NSC 194543-methylpyrazole-4-ethyl formateEthyl5-methylpyrazole-4-carboxylateEthyl 3-methyl-1H-pyrazol-4-carboxylateETHYL 3-METHYL-2H-PYRAZOLE-4-CARBOXYLATE3-Methyl-1H-pyrazol-4-carboxylic acid ethyl ester

MFCD002334573-Methyl-1H-pyrazole-4-carboxylic acid ethyl esterSCHEMBL263628BDBM14780CS-W0132905-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTERSY010183EN300-26767

Database identifiers

CAS: 85290-78-4
PubChem CID: 227598
DTXSID: DTXSID101005779
EC Number: 839-637-1
Nikkaji: J2.073.996G、J2.142.335A

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 55 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 49 · 49-52°C
Boiling point: 280.6 · 280.6±20.0 °C(Predicted)
Density: 1.171 · 1.171±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
solubility: soluble in Chloroform, Methanol
pka: 12.26 · 12.26±0.50(Predicted)
form: solid
color: Light yellow to yellow
InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9-5(6)2/h4H,3H2,1-2H3,(H,8,9)
InChIKey: HHYVTIKYZUMDIL-UHFFFAOYSA-N
SMILES: N1C=C(C(OCC)=O)C(C)=N1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H302+H312+H332-H319
Precautionary statements: 271 · P271-P261-P280
WGK Germany: 3 · 3
HS Code: 2933119000 · 2933119000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.