Gallic acid monohydrate - CAS 5995-86-8
Catalog: |
BB030562 |
Product Name: |
Gallic acid monohydrate |
CAS: |
5995-86-8 |
Synonyms: |
3,4,5-trihydroxybenzoic acid hydrate |
Related CAS: | 149-91-7 (anhydrous basis)
|
IUPAC Name: | 3,4,5-trihydroxybenzoic acid;hydrate |
Description: | Gallic Acid monohydrate can be used as an antioxidant in the nutritional supplement industry. |
Molecular Weight: | 188.13 |
Molecular Formula: | C7H8O6 |
Canonical SMILES: | C1=C(C=C(C(=C1O)O)O)C(=O)O.O |
InChI: | InChI=1S/C7H6O5.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);1H2 |
InChI Key: | IUTKPPDDLYYMBE-UHFFFAOYSA-N |
Boiling Point: | 596.6 °C at 760 mmHg |
Melting Point: | 251-256 °C (dec.) |
Density: | 1.694 g/cm3 |
Solubility: | Soluble in acetone (slightly), DMSO (slightly), methanol (slightly). |
Appearance: | White to off-white solid |
Storage: | Amber Vial, Freezer |
MDL: | MFCD00149098 |
LogP: | 0.43730 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21754875 | 20110601 | A third monoclinic polymorph of 3,4,5-trihy-droxy-benzoic acid monohydrate | Acta crystallographica. Section E, Structure reports online |
18589778 | 20080401 | [Studies on chemical constituents from Davidia involucrata var. vilmoriniana] | Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica |
Complexity: | 169 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 188.03208797 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 5 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 188.03208797 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 99 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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