(3-Nitro-1H-1,2,4-triazol-1-yl)acetic acid - CAS 116419-36-4
Catalog: |
BB050491 |
Product Name: |
(3-Nitro-1H-1,2,4-triazol-1-yl)acetic acid |
CAS: |
116419-36-4 |
Synonyms: |
2-(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid; 1H-1,2,4-Triazole-1-acetic acid, 3-nitro-; 2-(3-nitro-1,2,4-triazolyl)acetic acid |
IUPAC Name: | 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid |
Description: | (3-Nitro-1H-1,2,4-triazol-1-yl)acetic acid (CAS# 116419-36-4 ) is a useful research chemical. |
Molecular Weight: | 172.1 |
Molecular Formula: | C4H4N4O4 |
Canonical SMILES: | C1=NC(=NN1CC(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C4H4N4O4/c9-3(10)1-7-2-5-4(6-7)8(11)12/h2H,1H2,(H,9,10) |
InChI Key: | JNJSKDYVVRMEPN-UHFFFAOYSA-N |
Boiling Point: | 527.5 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.94 g/cm3 |
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: | 202 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.02325462 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.02325462 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 114 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.7 |
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