2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
Basic information
- CAS
401827-60-9- Standard SMILES
Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)n1- InChIKey
AZKBUZDJCBEAKJ-UHFFFAOYSA-N- Molecular formula
- C12H11ClN2O2
- Average molar mass
- 250.68 g/mol
- Monoisotopic mass
- 250.0509053
Names & identifiers
- Preferred name
- 2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
- IUPAC
- 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid
- English name
- 2-Chloro-5-(3,5-dimethyl-pyrazol-1-yl)-benzoic acid
- Molecular formula
- C12H11ClN2O2
- Molecular weight
- 250.68
Names & synonyms
2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid401827-60-9DTXSID00355582RefChem:258872DTXCID703066422-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoic acid2-Chloro-5-(3,5-dimethyl-pyrazol-1-yl)-benzoic acidMLS000715926SCHEMBL1787468CHEMBL1311868AZKBUZDJCBEAKJ-UHFFFAOYSA-NHMS2639K24
Show more names
Benzoic acid, 2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)-
HMS3359O10BRA82760STK742783AKOS000104473SMR000277443ST062476CS-03160085-(3,5-dimethylpyrazolyl)-2-chlorobenzoic acid
Database identifiers
- CAS
401827-60-9- PubChem CID
- 807356
- DTXSID
DTXSID00355582- ChEMBL
CHEMBL1311868- EC Number
- 138-967-7
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 300
Experimental & physicochemical properties
Solubility34.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 413 · 413.0±45.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 2.58 · 2.58±0.25(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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%)
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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