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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!
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Bulk Quote| IUPAC name | benzoic acid |
| canonical smiles | C1=CC=C(C=C1)C(=O)O |
| inchi | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| inchi key | WPYMKLBDIGXBTP-UHFFFAOYSA-N |
| molecular formula | C7H6O2 |
| synonyms | |
| Compound Description |
| Molecular Weight: | 122.12 g/mol |
| XLogP3: | 1.9 |
| Hydrogen Bond Donor Count: | 1 |
| Hydrogen Bond Acceptor Count: | 2 |
| Rotatable Bond Count: | 1 |
| Exact Mass: | 122.036779430 g/mol |
| Monoisotopic Mass: | 122.036779430 g/mol |
| Topological Polar Surface Area: | 37.3 Ų |
| Heavy Atom Count: | 9 |
| Formal Charge: | 0 |
| Complexity: | 104 |
| Isotope Atom Count: | 0 |
| Defined Atom Stereocenter Count: | 0 |
| Undefined Atom Stereocenter Count: | 0 |
| Defined Bond Stereocenter Count: | 0 |
| Undefined Bond Stereocenter Count: | 0 |
| Covalently-Bonded Unit Count: | 1 |
| Compound Is Canonicalized: | Yes |
| hazard signal | Danger |
| hazard classes and categories | |
| precautionary statement codes | P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
| hazard statements | |
| hazards summary | A skin and eye irritant. Causes non-immunological contact urticaria. Benzoic acid alkali salts cause pseudoallergic reactions. TLV Basis: Irritation of eye and respiratory tract, and lung damage. Low level oral exposures are considered safe . . . See Sodium benzoate and Potassium benzoate. |
