Methyl 1-(2,6-dichlorobenzyl)-3-nitro-1H-pyrazole-5-carboxylate - CAS 2101197-14-0
Catalog: |
BB051245 |
Product Name: |
Methyl 1-(2,6-dichlorobenzyl)-3-nitro-1H-pyrazole-5-carboxylate |
CAS: |
2101197-14-0 |
Synonyms: |
1H-Pyrazole-5-carboxylic acid, 1-[(2,6-dichlorophenyl)methyl]-3-nitro-, methyl ester |
IUPAC Name: | methyl 2-[(2,6-dichlorophenyl)methyl]-5-nitropyrazole-3-carboxylate |
Molecular Weight: | 330.12 |
Molecular Formula: | C12H9Cl2N3O4 |
Canonical SMILES: | COC(=O)C1=CC(=NN1CC2=C(C=CC=C2Cl)Cl)[N+](=O)[O-] |
InChI: | InChI=1S/C12H9Cl2N3O4/c1-21-12(18)10-5-11(17(19)20)15-16(10)6-7-8(13)3-2-4-9(7)14/h2-5H,6H2,1H3 |
InChI Key: | YHWASFMXOOOGCG-UHFFFAOYSA-N |
Boiling Point: | 494.7±45.0°C at 760 mmHg |
Density: | 1.6±0.1 g/cm3 |
Complexity: | 397 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 328.9970112 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 328.9970112 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 89.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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