Methyl 1,2,3-Triazole-4-carboxylate - CAS 4967-77-5
Catalog: |
BB026783 |
Product Name: |
Methyl 1,2,3-Triazole-4-carboxylate |
CAS: |
4967-77-5 |
Synonyms: |
2H-triazole-4-carboxylic acid methyl ester; methyl 2H-triazole-4-carboxylate |
IUPAC Name: | methyl 2H-triazole-4-carboxylate |
Description: | Methyl 1,2,3-Triazole-4-carboxylate (CAS# 4967-77-5) is a useful research chemical. |
Molecular Weight: | 127.10 |
Molecular Formula: | C4H5N3O2 |
Canonical SMILES: | COC(=O)C1=NNN=C1 |
InChI: | InChI=1S/C4H5N3O2/c1-9-4(8)3-2-5-7-6-3/h2H,1H3,(H,5,6,7) |
InChI Key: | FZXQUCUWEZQIHL-UHFFFAOYSA-N |
Boiling Point: | 279.3 °C at 760 mmHg |
Density: | 1.38 g/cm3 |
MDL: | MFCD12912989 |
LogP: | -0.40870 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021134004-A1 | Cyclic compounds and methods of using same | 20191227 |
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PMID | Publication Date | Title | Journal |
21581909 | 20090114 | Methyl 1H-1,2,3-triazole-4-carboxyl-ate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 116 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 127.038176411 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 127.038176411 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 67.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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