Methyl 1-(3,4-dichlorobenzyl)-1H-pyrazole-3-carboxylate - CAS 956044-86-3
Catalog: |
BB051247 |
Product Name: |
Methyl 1-(3,4-dichlorobenzyl)-1H-pyrazole-3-carboxylate |
CAS: |
956044-86-3 |
Synonyms: |
1H-Pyrazole-3-carboxylic acid, 1-[(3,4-dichlorophenyl)methyl]-, methyl ester |
IUPAC Name: | methyl 1-[(3,4-dichlorophenyl)methyl]pyrazole-3-carboxylate |
Molecular Weight: | 285.13 |
Molecular Formula: | C12H10Cl2N2O2 |
Canonical SMILES: | COC(=O)C1=NN(C=C1)CC2=CC(=C(C=C2)Cl)Cl |
InChI: | InChI=1S/C12H10Cl2N2O2/c1-18-12(17)11-4-5-16(15-11)7-8-2-3-9(13)10(14)6-8/h2-6H,7H2,1H3 |
InChI Key: | KTTPSFOGNXHOPN-UHFFFAOYSA-N |
Boiling Point: | 418.8±40.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.38±0.1 g/cm3 (Predicted) |
Complexity: | 304 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 284.011933 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 284.011933 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 44.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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