1-(2-Hydroxy-3,4-dimethoxyphenyl)ethan-1-one

AKOS 212-80 · 3,4-Methoxy-2-Hydroxyacetophenone · 3,4-DIMETHOXY-2-HYDROXYACETOPHENONE · GALLACETOPHENONE-3,4-DIMETHYL ETHER · 2-HYDROXY-3,4-DIMETHOXYACETOPHENONE · 2-HYDROXY-3,4'-DIMETHOXYACETOPHENONE · GALLACETOPHENONE 3',4'-DIMETHYL ETHER · Gallacetophenone 3’，4’-Dimethyl Ether

https://huagongshe.com/en/chemical/219639

1-(2-Hydroxy-3,4-dimethoxyphenyl)ethan-1-one molecular structure

Identifiers & Physical Properties

CAS No.	5396-18-9
Molecular formula	C10H12O4
Average molar mass	196.2 g/mol
Monoisotopic mass	196.07355886 g/mol
SMILES	COc1ccc(C(C)=O)c(O)c1OC
InChIKey	BCEPNLMYVYJIHU-UHFFFAOYSA-N
PubChem CID	219639
EC No.	680-108-8
DTXSID	DTXSID40277214

Chemical & Physical Properties

XLogP	1.9
Topological polar surface area	55.8
Hydrogen bond donors	1
Hydrogen bond acceptors	4
Rotatable bonds	3
Heavy atoms	14
Formal charge	0
Complexity	204
Melting point	75-77°C
Boiling point	308.1±37.0 °C(Predicted)
Density	1.172±0.06 g/cm3(Predicted)
Storage conditions	Refrigerator
Solubility	Chloroform, Methanol
pKa (acidity coefficient)	9.79±0.15(Predicted)
Physical state	powder
Color	Off-White
InChI	InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3
InChIKey	BCEPNLMYVYJIHU-UHFFFAOYSA-N
SMILES	C(=O)(C1=CC=C(OC)C(OC)=C1O)C
CAS DataBase Reference	5396-18-9(CAS DataBase Reference)
UNSPSC Code	12352100
NACRES	NA.22
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H315-H319
GHS precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Personal protective equipment (PPE)	Eyeshields, Gloves, type N95 (US)
Hazard symbols	Xi
Water hazard class (WGK)	3
Customs code	29145090
Storage class	11 - Combustible Solids

Safety & Regulations

GHS classification	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Personal protective equipment (PPE)	Eyeshields, Gloves, type N95 (US)
Water hazard class (WGK)	3
Customs code	29145090
Signal word	Warning
GHS pictogram	GHS07
Hazard symbols	Xi
Storage class	11 - Combustible Solids
GHS hazard statements	H315-H319
GHS precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Applications & Uses

Uses

Gallacetophenone 3’,4’-Dimethyl ether is a phenolic compound with potential 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging activity.

Preparation & Synthesis

Preparation

Preparation by reaction of acetyl chloride on pyrogallol trimethyl ether,with aluminium chloride in carbon disulfide, in boiling ethyl ether (77%) or in benzene at 45–50° (77%) with mercuric chloride without solvent at 100° (40%).