2-(1H-1,2,4-Triazol-1-yl)benzoic acid - CAS 138479-54-6
Catalog: |
BB053577 |
Product Name: |
2-(1H-1,2,4-Triazol-1-yl)benzoic acid |
CAS: |
138479-54-6 |
Synonyms: |
2-(1H-1,2,4-triazol-1-yl)benzenecarboxylic acid; Benzoic acid, 2-(1H-1,2,4-triazol-1-yl)- |
IUPAC Name: | 2-(1,2,4-triazol-1-yl)benzoic acid |
Molecular Weight: | 189.17 |
Molecular Formula: | C9H7N3O2 |
Canonical SMILES: | C1=CC=C(C(=C1)C(=O)O)N2C=NC=N2 |
InChI: | InChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12/h1-6H,(H,13,14) |
InChI Key: | INJKHFHZWYNONQ-UHFFFAOYSA-N |
Boiling Point: | 429.5±47.0 °C at 760 mmHg |
Purity: | 95% |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 222 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 189.053826475 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 189.053826475 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 68 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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