diethyl 1H-pyrazole-3,5-dicarboxylate

HCID 142184

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Basic information

CAS: 37687-24-4
Standard SMILES: CCOC(=O)c1cc(C(=O)OCC)[nH]n1
InChIKey: MBWXLICVQZUJOW-UHFFFAOYSA-N
Molecular formula: C9H12N2O4
Average molar mass: 212.2 g/mol
Monoisotopic mass: 212.07970686

Overview

structure in first source

Names & identifiers

Preferred name: diethyl 1H-pyrazole-3,5-dicarboxylate
IUPAC: diethyl 1H-pyrazole-3,5-dicarboxylate
English name: DIETHYL 3,5-PYRAZOLEDICARBOXYLATE
Molecular formula: C9H12N2O4
Molecular weight: 212.2

Names & synonyms

diethyl 1H-pyrazole-3,5-dicarboxylateRefChem:48679037687-24-4Diethyl 3,5-pyrazoledicarboxylateDIETHYL PYRAZOLE-3,5-DICARBOXYLATE3,5-diethyl 1H-pyrazole-3,5-dicarboxylate1H-pyrazole-3,5-dicarboxylic acid diethyl esterMFCD001521673,5-DiethoxycarbonylpyrazoleNSC971263,5-(Diethoxycarbonyl)-1H-pyrazoleNCIOpen2_006357

Show more names

LABOTEST-BB LT00441143Diethyl 3,5-pyrazoledicarboxylaDiethyl 3,5-PyrozoledicarboxylateDiethyl3,5-Pyrazoledicarboxylate>Diethyl1H-PYRAZOLE-3,5-DICARBOXYLATE

DTXSID001911243,5-diethoxycarbonyl-1H-pyrazolediethyl-3,5-pyrazole dicarboxylateNSC 97126AKOS015898149AC-9372BP-12427Pyrazole-3,5-dicarboxylic Acid Diethyl Ester

Database identifiers

CAS: 37687-24-4
PubChem CID: 142184
DTXSID: DTXSID00191124
EC Number: 609-467-0
Nikkaji: J479.014F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 81.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 55 · 55-58 °C(lit.)
Boiling point: 352.03 °C · 352.03°C (rough estimate)
Density: 1.249 · 1.249
refractive index: 1.5373 · 1.5373 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 8.08 · 8.08±0.10(Predicted)
form: Crystalline Powder
color: White to light yellow
InChI: InChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKey: MBWXLICVQZUJOW-UHFFFAOYSA-N
SMILES: N1C(C(OCC)=O)=CC(C(OCC)=O)=N1
CAS DataBase Reference: 37687 · 37687-24-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29331990 · 29331990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.