Basic information
- CAS
525-82-6- Standard SMILES
O=c1cc(-c2ccccc2)oc2ccccc12- InChIKey
VHBFFQKBGNRLFZ-UHFFFAOYSA-N- Molecular formula
- C15H10O2
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.06807956
Overview
Flavone is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has a role as a metabolite and a nematicide.
Names & identifiers
- Preferred name
- Flavone
- IUPAC
- 2-phenylchromen-4-one
- English name
- FLAVONE
- Molecular formula
- C15H10O2
- Molecular weight
- 222.24
Names & synonyms
FLAVONE525-82-62-Phenyl-4H-chromen-4-one2-Phenylchromone2-Phenyl-4-chromoneAsmacoril2-Phenyl-4H-1-benzopyran-4-oneChromocorCromaril2-phenylchromen-4-onePhenylchromone2-Phenyl-4-benzopyron
Show more names
Wild chrysanthemum extractDA603494166III
Cromarile2-Phenyl-gamma-benzopyroneFlavon2-Phenylbenzopyran-4-one2-Phenyl-4H-benzopyran-4-oneDTXSID2022048NSC-190282-phenyl-1,4-benzopyrone
Database identifiers
- CAS
525-82-6- PubChem CID
- 10680
- DTXSID
DTXSID2022048- ChEMBL
CHEMBL275638- ChEBI
CHEBI:42491- UNII
- S2V45N7G3B
- EC Number
- 208-383-8
- Nikkaji
- J53.111A
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 326
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
SpringerMaterials PropertiesChemical shift
LogP
3.56
3.49
Melting Point100 °C
Physical DescriptionSolid
Collision Cross Section
146.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2022048]
146.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 94 · 94-97 °C (lit.)
- Boiling point
- 185 °C · 185 °C / 1mmHg
- Density
- 1.1404 · 1.1404 (rough estimate)
- refractive index
- 1.66 · 1.6600 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 38.3 mg/mL · >38.3 mg/mL in EtOH; >52.3 mg/mL in DMSO
- form
- Crystalline Powder
- color
- White
- Water Solubility
- Soluble in acetone (25 mg/ml), methanol, alcohol, and chloroform. Insoluble in water.
- Merck
- 14 · 14,4092
- BRN
- 157598 · 157598
- InChI
- InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
- InChIKey
- VHBFFQKBGNRLFZ-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=CC=C2)OC2=CC=CC=C2C(=O)C=1
- LogP
- 3.56 · 3.560
- CAS DataBase Reference
- 525 · 525-82-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 V45N7G3B · S2V45N7G3B
- EPA Substance Registry System
- Flavone (525-82-6)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 2 · 2
- RTECS
- 3100630 · DJ3100630
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29329990 · 29329990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxicology
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DJ3100630
- hs_code
- 29329990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Tissue LocationsFibroblasts
Cellular LocationsMembrane
Uses & manufacturing
UsesIn studies, quercetin is found to be the most active of the flavonoids, and many medicinal plants owe much of their activity to their high quercetin content.
General Manufacturing Information4H-1-Benzopyran-4-one, 2-phenyl-: INACTIVE
Applications
UsesFlavone is a potentially useful biochemical for cytochrome P450 studies.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionOne of a group of flavonoid plant pigments existing as colorless needles, that are insoluble in water and melting at 100C. It fluoresces violet in concentrated sulfuric acid. It can be synthesized. Treatment with alcoholic alkali yields flavanone. The fla
Related reactions
5 records
Compound notes
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