Chalcone epoxide

HCID 92219CAS 5411-12-1

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(c1ccccc1)C1OC1c1ccccc1
InChIKey: UQGMJZQVDNZRKT-UHFFFAOYSA-N
Molecular formula: C15H12O2
Average molar mass: 224.25 g/mol
Monoisotopic mass: 224.08372962

Overview

activator of epoxide hydrolase; RN given refers to cpd without isomeric designation; structure given in first source

Names & identifiers

Preferred name: Chalcone epoxide
IUPAC: phenyl-(3-phenyloxiran-2-yl)methanone
English name: Chalcone alpha,beta-epoxide
Molecular formula: C15H12O2
Molecular weight: 224.25

Names & synonyms

5411-12-1Chalcone epoxideDTXSID40968993RefChem:575423DTXCID30893381226-487-12-benzoyl-3-phenyloxirane1,3-Diphenyl-2,3-epoxy-1-propanoneChalcone oxidephenyl(3-phenyloxiran-2-yl)methanonephenyl-(3-phenyloxiran-2-yl)methanoneCHALCONE alpha,beta-EPOXIDE

Show more names

Chalcone trans-alpha,beta-epoxideCHALCONE ALPHA,SS-EPOXIDEChalcone ɑ,β-epoxide, 98%chalcone à,á-epoxideChalcone α,β-epoxideCHALCONE-ALPHA,B-EPOXIDE3-Phenyl-2-benzoyloxiraneChalconealpha,~-epoxide,98%

7570-86-7Methanone, phenyl(3-phenyloxiranyl)-, trans-MFCD00022336Phenyl (3-phenyloxiranyl) ketoneNSC10919Methanone, phenyl(3-phenyloxiranyl)-NSC-10919Chalcone trans-.alpha.,.beta.-epoxide

Database identifiers

CAS: 5411-12-1、7570-86-7
PubChem CID: 92219
DTXSID: DTXSID40968993
ChEMBL: CHEMBL1733373
EC Number: 226-487-1
Nikkaji: J217.980F

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 29.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 275

Physicochemical properties

Melting point: 88 · 88-90°C
Boiling point: 374.1 · 374.1±42.0 °C(Predicted)
Density: 1.209 · 1.209±0.06 g/cm3(Predicted)
form: powder to crystal
color: White to Almost white
BRN: 164553 · 164553
CAS DataBase Reference: 5411 · 5411-12-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HS Code: 2914.5 · 2914.50.3000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.