1H-1,2,3-Benzotriazole-7-carboxylic Acid - CAS 62972-61-6
Catalog: |
BB031913 |
Product Name: |
1H-1,2,3-Benzotriazole-7-carboxylic Acid |
CAS: |
62972-61-6 |
Synonyms: |
2H-benzotriazole-4-carboxylic acid; 2H-benzotriazole-4-carboxylic acid |
IUPAC Name: | 2H-benzotriazole-4-carboxylic acid |
Description: | 1H-1,2,3-Benzotriazole-7-carboxylic Acid (CAS# 62972-61-6) is a useful research chemical. |
Molecular Weight: | 163.13 |
Molecular Formula: | C7H5N3O2 |
Canonical SMILES: | C1=CC2=NNN=C2C(=C1)C(=O)O |
InChI: | InChI=1S/C7H5N3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) |
InChI Key: | KFJDQPJLANOOOB-UHFFFAOYSA-N |
Boiling Point: | 455.9 °C at 760 mmHg |
Density: | 1.617 g/cm3 |
LogP: | 0.65610 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 197 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 163.038176411 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 163.038176411 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 78.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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