1,4-Benzodioxan-6-yl methyl ketone

HCID 76143
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Basic information

CAS
2879-20-1
Standard SMILES
CC(=O)c1ccc2c(c1)OCCO2
InChIKey
HGVWMTAIIYNQSI-UHFFFAOYSA-N
Molecular formula
C10H10O3
Average molar mass
178.18 g/mol
Monoisotopic mass
178.06299418

Overview

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-one is a benzodioxine.

Names & identifiers

Preferred name
1,4-Benzodioxan-6-yl methyl ketone
IUPAC
1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
English name
6-Acetyl-1,4-benzodioxane
Molecular formula
C10H10O3
Molecular weight
178.18

Names & synonyms

2879-20-11,4-Benzodioxan-6-yl methyl ketone1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanoneDTXSID60182972EINECS 220-726-3RefChem:416356DTXCID00105463220-726-36-Acetyl-1,4-benzodioxane1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethanone1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-oneEthanone, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-
Show more names
(E)-5-(4-hydroxystyryl)benzene-1,3-diolAURORA 18707ASISCHEM D29259AKOS BBS-000064946-Acetyl-1,4-benzodixane6-Acetyl-1,4-benzodioxane >6-Acetyl-1,4-benzodioxane-98%3',4'-ETHYLENEDIOXYACETOPHENONE
MFCD000068236-Acetyl-1,4-benzodioxan1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethan-1-oneCHEMBL45570756-Acetylbenzodioxane1-(2,3-Dihydrobenzo[b][1,4]dioxin-7-yl)ethanoneKetone, 1,4-benzodioxan-6-yl methyl6-acetyl-2H,3H-benzo[e]1,4-dioxin

Database identifiers

CAS
2879-20-1
PubChem CID
76143
DTXSID
DTXSID60182972
ChEMBL
CHEMBL4557075
ChEBI
CHEBI:194709
EC Number
220-726-3
Nikkaji
J306.801C

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
35.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
13

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
80 · 80-82 °C (lit.)
Boiling point
270.41 °C · 270.41°C (rough estimate)
Density
1.1601 · 1.1601 (rough estimate)
refractive index
1.537 · 1.5370 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform (Slightly), Ethyl Acetate (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (50%): 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 2 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 (50%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29145090
Signal word
Warning
Symbol(GHS)
GHS02,GHS05,GHS06
hazard_code
Xi

Chemistry & industry

Applications

Uses1,4-Benzodioxan-6-yl methyl ketone may be used in the preparation of acetylenic alcohols.

Upstream & downstream products

Suppliers100 total

上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Additional notes

DefinitionChEBI: 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-one is a benzodioxine.

Related reactions

16 records
New reaction record

Compound notes

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