Methyl 1-(2,6-dichlorobenzyl)-3-nitro-1H-pyrazole-4-carboxylate - CAS 2054954-55-9
Catalog: |
BB051168 |
Product Name: |
Methyl 1-(2,6-dichlorobenzyl)-3-nitro-1H-pyrazole-4-carboxylate |
CAS: |
2054954-55-9 |
Synonyms: |
1H-Pyrazole-4-carboxylic acid, 1-[(2,6-dichlorophenyl)methyl]-3-nitro-, methyl ester |
IUPAC Name: | methyl 1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole-4-carboxylate |
Molecular Weight: | 330.12 |
Molecular Formula: | C12H9Cl2N3O4 |
Canonical SMILES: | COC(=O)C1=CN(N=C1[N+](=O)[O-])CC2=C(C=CC=C2Cl)Cl |
InChI: | InChI=1S/C12H9Cl2N3O4/c1-21-12(18)8-6-16(15-11(8)17(19)20)5-7-9(13)3-2-4-10(7)14/h2-4,6H,5H2,1H3 |
InChI Key: | BBCAYCBNKQTZBQ-UHFFFAOYSA-N |
Boiling Point: | 480.1±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: | 3.1 |
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