CAS 4038-14-6 3,4-Dimethoxybenzophenone (HCID 286742)

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Basic information

CAS: 4038-14-6
Standard SMILES: COc1ccc(C(=O)c2ccccc2)cc1OC
InChIKey: WCNOATOQNSHEFK-UHFFFAOYSA-N
Molecular formula: C15H14O3
Average molar mass: 242.27 g/mol
Monoisotopic mass: 242.09429431

Names & identifiers

Preferred name: 3,4-Dimethoxybenzophenone
IUPAC: (3,4-dimethoxyphenyl)-phenylmethanone
English name: 3,4-Dimethoxybenzophenone
Molecular formula: C15H14O3
Molecular weight: 242.27

Names & synonyms

3,4-DIMETHOXYBENZOPHENONE4038-14-6DTXSID40301689RefChem:1065781DTXCID80252823(3,4-Dimethoxyphenyl)(Phenyl)MethanoneMethanone, (3,4-dimethoxyphenyl)phenyl-(3,4-dimethoxyphenyl)-phenylmethanoneMFCD00075875(3,4-Dimethoxyphenyl)-phenyl-methanon(3,4-Dimethoxyphenyl)phenylmethanone(3,4-Dimethoxyphenyl)-phenyl-methanone

Show more names

AKOS 235-22(3,4-Dimethoxyphenyl)(phenyl)methanone, 4-Benzoylcatechol dimethyl ether

3,4-dimethoxyphenyl phenyl ketone(3,4-Dimethoxy-phenyl)-phenyl-methanone3,4-dimethoxy benzophenoneNSC145888(3,4-Dimethoxyphenyl)phenyl-methanone3,4-DimethoxybenzophOprea1_124417Oprea1_625204

Database identifiers

CAS: 4038-14-6
PubChem CID: 286742
DTXSID: DTXSID40301689
ChEMBL: CHEMBL1171353
Nikkaji: J767.111C

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 271

Physicochemical properties

Melting point: 103 · 103-104 °C
Boiling point: 235 °C · 235 °C(Press: 20 Torr)
Density: 1.123 · 1.123±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Appearance: White to off-white Solid
InChI: InChI=1S/C15H14O3/c1-17-13-9-8-12(10-14(13)18-2)15(16)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKey: WCNOATOQNSHEFK-UHFFFAOYSA-N
SMILES: C(C1=CC=C(OC)C(OC)=C1)(C1=CC=CC=C1)=O
CAS DataBase Reference: 4038 · 4038-14-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2914500090 · 2914500090

Safety & regulation

Safety data

hs_code: 2914500090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses3,4-Dimethoxybenzophenone serves as a precursor to prepare 3,4-dimethoxybenzophenone oxime, which can be catalytically reduced to 1-(3,4-dimethoxyphenyl)-1-phenylmethylamine[1].

Preparation methods

PreparationObtained by reaction of benzoyl chloride with veratrolein the presence of aluminium chloride in carbon disulfide (68%) in the presence of zinc chloride.