Methyl 4-iodo-1-isobutyl-1H-pyrazole-3-carboxylate
Basic information
- CAS
1354706-71-0- Standard SMILES
COC(=O)c1nn(CC(C)C)cc1I- InChIKey
NJZQCTHUGAWOOY-UHFFFAOYSA-N- Molecular formula
- C9H13IN2O2
- Average molar mass
- 308.12 g/mol
- Monoisotopic mass
- 308.00218
Names & identifiers
- Preferred name
- Methyl 4-iodo-1-isobutyl-1H-pyrazole-3-carboxylate
- IUPAC
- methyl 4-iodo-1-(2-methylpropyl)pyrazole-3-carboxylate
- English name
- 4-Iodo-1-isobutyl-1H-pyrazole-3-carboxylic acid methyl ester
- Molecular formula
- C9H13IN2O2
- Molecular weight
- 308.12
Names & synonyms
1354706-71-0Methyl 4-iodo-1-isobutyl-1H-pyrazole-3-carboxylateMethyl4-iodo-1-isobutyl-1H-pyrazole-3-carboxylatemethyl 4-iodo-1-(2-methylpropyl)pyrazole-3-carboxylatemethyl 4-iodo-1-(2-methylpropyl)-1H-pyrazole-3-carboxylateMFCD24539633DTXSID301152132SBB074156AKOS015920956CS-0274286EN300-232790methyl 4-iodo-1-isobutyl-pyrazole-3-carboxylate
Show more names
4-Iodo-1-isobutyl-1H-pyrazole-3-carboxylic acid methyl ester
1H-Pyrazole-3-carboxylic acid, 4-iodo-1-(2-methylpropyl)-, methyl ester
Database identifiers
- CAS
1354706-71-0- PubChem CID
- 60136767
- DTXSID
DTXSID301152132
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Boiling point
- 327.4 · 327.4±22.0 °C(Predicted)
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- pka
- -2.09 · -2.09±0.10(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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