3-[(4-Chloro-1H-pyrazol-1-yl)methyl]benzoic acid

Base Information

• Chemical Name: 3-[(4-Chloro-1H-pyrazol-1-yl)methyl]benzoic acid
• CAS No.: 676348-40-6
• Molecular Formula: C₁₁H₉ClN₂O₂
• Molecular Weight: 236.658
• DSSTox Substance ID: DTXSID101224676
• ChEMBL ID: CHEMBL1537727
• Mol file: 676348-40-6.mol

Synonyms:676348-40-6;3-[(4-Chloro-1H-pyrazol-1-yl)methyl]benzoic acid;3-[(4-chloropyrazol-1-yl)methyl]benzoic acid;3-((4-chloro-1h-pyrazol-1-yl)methyl)benzoic acid;3-(4-Chloro-pyrazol-1-ylmethyl)-benzoic acid;3-(4-chloropyrazol-1-ylmethyl)benzoic acid;MFCD01114891;SMR000061703;Enamine_003797;Oprea1_852088;MLS000057749;CHEMBL1537727;SCHEMBL13851465;DTXSID101224676;HMS1404M13;HMS2184C08;BCB34840;BBL037841;STK298467;AKOS000303512;FS-1387;IDI1_007440;CS-0262686;EN300-83481;Benzoic acid, 3-(4-chloro-1-pyrazolylmethyl)-;3-((4-chloro-1h-pyrazol-1-yl)methyl)benzoicacid;SR-01000324742;SR-01000324742-1;3-[(4-Chloro-1H-pyrazol-1-yl)methyl]benzoic acid #;Z56849412;Benzoic acid, 3-[(4-chloro-1H-pyrazol-1-yl)methyl]-

Chemical Property of 3-[(4-Chloro-1H-pyrazol-1-yl)methyl]benzoic acid

Chemical Property:

• Boiling Point: 455.9±35.0 °C(Predicted)
• PKA: 4.11±0.10(Predicted)
• Density: 1.37±0.1 g/cm3(Predicted)
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 236.0352552
• Heavy Atom Count: 16
• Complexity: 262

Purity/Quality:

98%min ^*data from raw suppliers

3-[(4-Chloro-1H-pyrazol-1-yl)methyl]benzoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(=O)O)CN2C=C(C=N2)Cl