Methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate - CAS 406470-73-3
Catalog: |
BB046132 |
Product Name: |
Methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate |
CAS: |
406470-73-3 |
Synonyms: |
Methyl 3-((3-nitro-1H-1,2,4-triazol-1-yl)methyl)benzoate; methyl 3-[(3-nitro-1,2,4-triazolyl)methyl]benzoate |
IUPAC Name: | methyl 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzoate |
Description: | Methyl 3-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate (CAS# 406470-73-3 ) is a useful research chemical. |
Molecular Weight: | 262.22 |
Molecular Formula: | C11H10N4O4 |
Canonical SMILES: | COC(=O)C1=CC=CC(=C1)CN2C=NC(=N2)[N+](=O)[O-] |
InChI: | InChI=1S/C11H10N4O4/c1-19-10(16)9-4-2-3-8(5-9)6-14-7-12-11(13-14)15(17)18/h2-5,7H,6H2,1H3 |
InChI Key: | XICVJHWVDUIFOS-UHFFFAOYSA-N |
Boiling Point: | 506.1±60.0 °C at 760 mmHg |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 346 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 262.07020481 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 262.07020481 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 103 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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