Chlorflavonin

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Basic information

CAS: 23363-64-6
Standard SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3cccc(Cl)c3O)oc2c1OC
InChIKey: JLSQXYITDXJTKL-UHFFFAOYSA-N
Molecular formula: C18H15ClO7
Average molar mass: 378.8 g/mol
Monoisotopic mass: 378.0506305

Overview

Chlorflavonin is a dihydroxyflavone that is flavone substituted by a chloro group at position 3', hydroxy groups at positions 5 and 2' and methoxy groups at positions 3, 7 band 8 respectively. It has a role as an antifungal agent and an Aspergillus metabolite. It is a trimethoxyflavone, a dihydroxyflavone and a member of monochlorobenzenes.

Names & identifiers

Preferred name: Chlorflavonin
IUPAC: 2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one
English name: Chlorflavonin
Molecular formula: C18H15ClO7
Molecular weight: 378.76

Names & synonyms

Chlorflavonin23363-64-63'-Chloro-2',5-dihydroxy-3,7,8-trimethoxyflavoneCHEBI:3613DTXSID801779212-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-oneRefChem:575614DTXCID401004122-(3-Chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-chromen-4-one2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-1-benzopyran-4-oneChloroflavoninorb3023093

Show more names

Chlorflavonin >=98% (HPLC)4H-1-Benzopyran-4-one, 2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-

SCHEMBL3803000CHEMBL6171911Flavone, 3'-chloro-2',5-dihydroxy-3,7,8-trimethoxy-SCHEMBL30807394JLSQXYITDXJTKL-UHFFFAOYSA-NHY-N14102LMPK12113075TN9964

Database identifiers

CAS: 23363-64-6
PubChem CID: 5281606

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 94.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 26
Formal charge: 0
Complexity: 566

Experimental & physicochemical properties

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]

Physicochemical properties

Boiling point: 612.7 · 612.7±55.0 °C(Predicted)
Density: 1.52 · 1.52±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: 2 mg/mL, · DMSO: 2mg/mL, clear
pka: 6.61 · 6.61±0.40(Predicted)
form: powder
color: white to beige
InChI: 1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3
InChIKey: JLSQXYITDXJTKL-UHFFFAOYSA-N
SMILES: OC1=CC(OC)=C(C2=C1C(C(OC)=C(C3=C(O)C(Cl)=CC=C3)O2)=O)OC
UNSPSC Code: 51111800 · 51111800
NACRES: 21 · NA.21

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
Storage Class: 11 - Combustible Solids

Chemistry & industry

Additional notes

DefinitionChEBI: A dihydroxyflavone that is flavone substituted by a chloro group at position 3', hydroxy groups at positions 5 and 2' and methoxy groups at positions 3, 7 band 8 respectively.

Related reactions

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Compound notes

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