| CAS Number | 870704-04-4 |
| Catalog Number | AG003I34(AGN-PC-0WBOH0) |
| Chemical Name | 3-(4-Bromophenyl)-1-(4-chlorophenyl)pyrazole-4-propionic acid |
| IUPAC Name | 3-[3-(4-bromophenyl)-1-(4-chlorophenyl)pyrazol-4-yl]propanoic acid |
| InChI | InChI=1S/C18H14BrClN2O2/c19-14-4-1-12(2-5-14)18-13(3-10-17(23)24)11-22(21-18)16-8-6-15(20)7-9-16/h1-2,4-9,11H,3,10H2,(H,23,24) |
| InChI Key | ZCBWGEKVGZXGBI-UHFFFAOYSA-N |
| MDL Number | MFCD07784416 |
| Molecular Formula | C18H14BrClN2O2 |
| Molecular Weight | 405.6730 |
| SMILES | OC(=O)CCc1cn(nc1c1ccc(cc1)Br)c1ccc(cc1)Cl |
| Synonyms | 870704-04-4,
3-(4-Bromophenyl)-1-(4-chlorophenyl)pyrazole-4-propionic acid,
3-(3-(4-Bromophenyl)-1-(4-chlorophenyl)-1H-pyrazol-4-yl)propanoic acid,
3-[3-(4-Bromophenyl)-1-(4-chlorophenyl)-1H-pyrazol-4-yl]propanoic acid,
ACMC-20ankp,
CTK8C6006,
DTXSID30584742,
5168AH,
KM2471,
MFCD07784416,
ZINC12957270,
AKOS017344793,
RT-008391,
3-(4-Bromophenyl)-1-(4-chlorophenyl)pyrazole-4-propionic acid, 97%,
C18H14BrClN2O2,
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| Complexity | 423 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.993g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 405.676g/mol |
| Monoisotopic Mass | 403.993g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H315-H319-H335-H413
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number