Ethyl 1-ethyl-4-iodo-1H-pyrazole-5-carboxylate
Basic information
- CAS
1354704-72-5- Standard SMILES
CCOC(=O)c1c(I)cnn1CC- InChIKey
ORSQGIWRXHYLON-UHFFFAOYSA-N- Molecular formula
- C8H11IN2O2
- Average molar mass
- 294.09 g/mol
- Monoisotopic mass
- 293.98653
Names & identifiers
- Preferred name
- Ethyl 1-ethyl-4-iodo-1H-pyrazole-5-carboxylate
- IUPAC
- ethyl 1-ethyl-4-iodopyrazole-5-carboxylate
- English name
- 2-Ethyl-4-iodo-2H-pyrazole-3-carboxylic acid ethyl ester
- Molecular formula
- C8H11IN2O2
- Molecular weight
- 294.09
Names & synonyms
1354704-72-5Ethyl 1-ethyl-4-iodo-1H-pyrazole-5-carboxylateethyl 1-ethyl-4-iodopyrazole-5-carboxylateEthyl1-ethyl-4-iodo-1H-pyrazole-5-carboxylateethyl 2-ethyl-4-iodopyrazole-3-carboxylateSCHEMBL15882564EEC70472SBB074120AKOS015920991DB-162595EN300-251017261-Ethyl-4-iodo-1H-pyrazole-5-carboxylic acid ethyl ester
Show more names
2-Ethyl-4-iodo-2H-pyrazole-3-carboxylic acid ethyl ester1H-Pyrazole-5-carboxylic acid, 1-ethyl-4-iodo-, ethyl ester
Database identifiers
- CAS
1354704-72-5- PubChem CID
- 60136733
- EC Number
- 117-640-2
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Boiling point
- 319.5 · 319.5±22.0 °C(Predicted)
- Density
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- pka
- -1.32 · -1.32±0.10(Predicted)
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Compound notes
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