Benzoic acid, 3,4,5-tris(acetyloxy)-

HCID 95088

Notes Reactions

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Basic information

CAS: 6635-24-1
Standard SMILES: CC(=O)Oc1cc(C(=O)O)cc(OC(C)=O)c1OC(C)=O
InChIKey: BJCGLAAQSUGMKB-UHFFFAOYSA-N
Molecular formula: C13H12O8
Average molar mass: 296.23 g/mol
Monoisotopic mass: 296.05321734

Overview

Benzoic acid, 3,4,5-tris(acetyloxy)- has been reported in Alchornea glandulosa with data available.

Names & identifiers

Preferred name: Benzoic acid, 3,4,5-tris(acetyloxy)-
IUPAC: 3,4,5-triacetyloxybenzoic acid
English name: 3,4,5-TRIACETOXYBENZOIC ACID
Molecular formula: C13H12O8
Molecular weight: 296.23

Names & synonyms

3,4,5-tris(acetyloxy)benzoic acidBenzoic acid, 3,4,5-tris(acetyloxy)-NSC 49173NSC 16959DTXSID40216562RefChem:565704DTXCID70139053886-165-7InChI=1/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,186635-24-13,4,5-triacetoxybenzoic acid3,4,5-triacetyloxybenzoic acid

Show more names

RARECHEM AL BE 04883,4,5-TRIACETOXYBENZOIC ACID 97%

GALLIC ACID TRIACETATEMFCD00017226NSC-16959NSC-49173Benzoic acid,3,4,5-tris(acetyloxy)-C13H12O83,4,5-Triacetoxybenzoic Acid; 3,4,5-Triacetyloxybenzoic Acid;Triacetylgallussaure

Database identifiers

CAS: 6635-24-1
PubChem CID: 95088
DTXSID: DTXSID40216562
ChEMBL: CHEMBL505054
UNII: 2TPZ8W7SN9
EC Number: 886-165-7
Nikkaji: J308.082J

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 116 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 21
Formal charge: 0
Complexity: 417

Physicochemical properties

Melting point: 171 · 171-172 °C
Boiling point: 468.3 · 468.3±45.0 °C(Predicted)
Density: 1.378 · 1.378±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.53 · 3.53±0.10(Predicted)
FDA UNII: 2 TPZ8W7SN9 · 2TPZ8W7SN9
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3,4,5-tris(Acetyloxy)benzoic Acid is used in the preparation of Gallic Acid(G188978) which is a number of cellular effects including apoptosis and inhibits the growth of calf pulmonary arterial endothelial cell (CPAEC);Also, it is a polyphenol widely found in numerous fruits and vegetables that has been reported to exert anticancer effects, including apoptosis, against cancer cell lines.