1H-1,2,4-Triazol-1-ylacetic acid - CAS 28711-29-7
Catalog: |
BB053416 |
Product Name: |
1H-1,2,4-Triazol-1-ylacetic acid |
CAS: |
28711-29-7 |
Synonyms: |
1,2,4-Triazole-1-acetic acid; 1H-1,2,4-Triazole-1-acetic acid; 2-(1H-1,2,4-Triazol-1-yl)acetic acid; [1,2,4]Triazol-1-yl-acetic acid |
Application: |
White to Light Beige Solid |
Related CAS: | 113534-57-9 (monohydrochloride)
|
IUPAC Name: | 2-(1,2,4-triazol-1-yl)acetic acid |
Molecular Weight: | 127.10 |
Molecular Formula: | C4H5N3O2 |
Canonical SMILES: | C1=NN(C=N1)CC(=O)O |
InChI: | InChI=1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9) |
InChI Key: | RXDBSQXFIWBJSR-UHFFFAOYSA-N |
Boiling Point: | 376.9±44.0°C (Predicted) |
Melting Point: | 201-205°C |
Purity: | 95% |
Density: | 1.53±0.1 g/cm3 (Predicted) |
Solubility: | Soluble in DMSO (Sparingly), Methanol (Slightly, Sonicated) |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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: | 68 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.3 |
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