4'-Methoxychalcone

HCID 641818CAS 22966-19-4
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey
KJHHAPASNNVTSN-KPKJPENVSA-N
Molecular formula
C16H14O2
Average molar mass
238.28 g/mol
Monoisotopic mass
238.09937969

Overview

4'-Methoxychalcone is a member of chalcones.

Names & identifiers

Preferred name
4'-Methoxychalcone
IUPAC
(E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one
English name
4'-Methoxychalcone
Molecular formula
C16H14O2
Molecular weight
238.28

Names & synonyms

4'-Methoxychalcone959-23-92-Propen-1-one, 1-(4-methoxyphenyl)-3-phenyl-NSC-37157BM45N45FIZalpha-Styryl p-anisyl ketoneDTXSID401034535RefChem:506180DTXCID001519062213-495-51-(4-methoxyphenyl)-3-phenylprop-2-en-1-one1-(4-methoxyphenyl)-3-phenyl-2-propen-1-one
Show more names
4-Methoxyphenyl [(E)-styryl] ketone(E)-1-(4-Methoxyphenyl)-3-phenyl-2-propen-1-one2-Propen-1-one, 1-(4-methoxyphenyl)-3-phenyl-, (2E)-
(2E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one22966-19-4(E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one(2E)-1-(4-Methoxyphenyl)-3-phenyl-2-propen-1-oneMFCD000084074-Methoxyphenyl styryl ketoneCHEMBL34398(E)-1-(4-Methoxy-phenyl)-3-phenyl-propenone

Database identifiers

CAS
22966-19-4、959-23-9
PubChem CID
641818
DTXSID
DTXSID001238595
ChEMBL
CHEMBL34398
ChEBI
CHEBI:174232
UNII
BM45N45FIZ
EC Number
213-495-5
Nikkaji
J150.797D、J47.292A

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
18

Experimental & physicochemical properties

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Chalcones and dihydrochalcones [PK1212]
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Melting Point107 °C
Physical DescriptionSolid
Collision Cross Section · 2 items

144.55 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

153.8 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point
96.1 °C · 96.1 °C (decomp)
Boiling point
397.5 · 397.5±42.0 °C(Predicted)
Density
1.114 · 1.114±0.06 g/cm3(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

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

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Upstream & downstream products

Suppliers7 total

珠海奥博凯生物医药技术有限公司400-0628126
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]

Additional notes

DefinitionChEBI: 4'-Methoxychalcone is a member of chalcones.

Related reactions

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