1,2-Bis(3,4-dimethoxyphenyl)ethanone

HCID 231111

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Basic information

CAS: 4927-55-3
Standard SMILES: COc1ccc(CC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: IBOFMJSGASGBOS-UHFFFAOYSA-N
Molecular formula: C18H20O5
Average molar mass: 316.3 g/mol
Monoisotopic mass: 316.13107374

Names & identifiers

Preferred name: 1,2-Bis(3,4-dimethoxyphenyl)ethanone
IUPAC: 1,2-bis(3,4-dimethoxyphenyl)ethanone
English name: 3-(2-benzothiazol-2-yl-2-cyano-ethenyl)-1-prop-2-enyl-thiourea
Molecular formula: C18H20O5
Molecular weight: 316.35

Names & synonyms

1,2-bis(3,4-dimethoxyphenyl)ethanone4927-55-31,2-bis(3,4-dimethoxyphenyl)ethan-1-oneDesoxyveratroinNSC26690CBMicro_006555Cambridge id 5137159Oprea1_009226Oprea1_511147SCHEMBL7821807SCHEMBL30040198DTXSID40964197

Show more names

Ethanone, 1,2-bis(3,4-dimethoxyphenyl)-3-(2-benzothiazol-2-yl-2-cyano-ethenyl)-1-prop-2-enyl-thiourea

IBOFMJSGASGBOS-UHFFFAOYSA-NSMSF0003654NSC-26690STL5229293,3',4,4'-tetramethoxydesoxybenzoin3,4,3',4'-TetramethoxydesoxybenzoinAKOS004117445CB08830

Database identifiers

CAS: 4927-55-3
PubChem CID: 231111
DTXSID: DTXSID40964197
Nikkaji: J340.239H

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 23
Formal charge: 0
Complexity: 372

Physicochemical properties

Melting point: 107 °C · 107°C
Boiling point: 240 · 240-270 °C(Press: 1.0 Torr)
Density: 1.139 · 1.139±0.06 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Preparation methods · 1 item

PreparationPreparation by the reduction of veratril with tin and hydrochloric acid Also obtained by treatment of veratroin with zinc powder in methanol and acetic acid mixture on a boiling water bath for 1–2 h Also obtained by treatment of veratril in ethanol with granulated tin and a satu-rated copper sulfate solution in the presence of concentrated hydrochloric acid on a boiling water bath for 4 h Also obtained by reaction of homoveratroyl chloride (3,4-dimethoxypheny-lacetyl chloride) with veratrole in the presence of aluminium chloridein refluxing carbon disulfide (31%) [ 6249] for 2 h in refluxing methylene chloride for 2 h (98%).