5-(4-Chlorophenyl)-1H-pyrazole-3-carboxylate
Basic information
- CAS
54006-63-2- Standard SMILES
O=C([O-])c1cc(-c2ccc(Cl)cc2)n[nH]1- InChIKey
WYTQCLKZYRFUIQ-UHFFFAOYSA-M- Molecular formula
- C10H6ClN2O2-
- Average molar mass
- 221.62 g/mol
- Monoisotopic mass
- 221.0117801
Names & identifiers
- Preferred name
- 5-(4-Chlorophenyl)-1H-pyrazole-3-carboxylate
- IUPAC
- 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
- English name
- 5-(4-Chlorophenyl)-1H-pyrazole-3-carboxylic acid
- Molecular formula
- C10H7ClN2O2
- Molecular weight
- 222.63
Names & synonyms
DTXSID409688325-(4-Chlorophenyl)-1H-pyrazole-3-carboxylateSALOR-INT L324582-1EA5-(4-CHLOROPHENYL)-2H-PYRAZOLE-3-CARBOXYLATE5-(4-Chlorophenyl)-1H-pyrazole-3-carboxylic acid1H-pyrazole-5-carboxylic acid, 3-(4-chlorophenyl)-1H-Pyrazole-3-carboxylic acid, 5-(4-chlorophenyl)-5-(4-Chlorophenyl)-1H-pyrazole-3-carboxylic acid ,97%5-(4-Chlorophenyl)-1H-pyrazole-3-carboxylic acid 95+%
Database identifiers
- CAS
54006-63-2- PubChem CID
- 4384010
- DTXSID
DTXSID40968832
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- -1
- Complexity
- 236
Physicochemical properties
- Melting point
- 250 · 250-251 °C
- Boiling point
- 515.7 · 515.7±40.0 °C(Predicted)
- Density
- 1.476 · 1.476±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.83 · 3.83±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 501 · P501-P210-P280-P370+P378-P403+P235
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36/37
- HS Code
- 29331990 · 29331990
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
- hs_code
- 29331990
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 36/37
- Hazard statements
- H227
- Precautionary statements
- P501-P210-P280-P370+P378-P403+P235
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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