5H-1,4-Benzodioxepin-5-one, 2,3-dihydro-

HCID 211314
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Basic information

CAS
22891-52-7
Standard SMILES
O=C1OCCOc2ccccc21
InChIKey
PYVNMBGWXYJCCL-UHFFFAOYSA-N
Molecular formula
C9H8O3
Average molar mass
164.16 g/mol
Monoisotopic mass
164.04734412

Names & identifiers

Preferred name
5H-1,4-Benzodioxepin-5-one, 2,3-dihydro-
IUPAC
2,3-dihydro-1,4-benzodioxepin-5-one
English name
2,3-Dihydro-5H-1,4-benzodioxipin-5-one
Molecular formula
C9H8O3
Molecular weight
164.16

Names & synonyms

22891-52-72,3-Dihydro-5H-1,4-benzodioxepin-5-one5H-1,4-Benzodioxepin-5-one, 2,3-dihydro-BRN 0004464DTXSID301774314-19-00-01699 (Beilstein Handbook Reference)RefChem:305263DTXCID20999222H-benzo[e][1,4]dioxepin-5(3H)-one2,3-Dihydro-5h-1,4-benzodioxipin-5-one2,3-dihydro-1,4-benzodioxepin-5-one3,5-dihydro-2H-1,4-benzodioxepin-5-one
Show more names
2,3-dihydro-5h-4-benzodioxepin-5-one2,3-Dihydro-5H-benzo[e][1,4]dioxepin-5-one
MFCD00236035SCHEMBL11343714PYVNMBGWXYJCCL-UHFFFAOYSA-N2H,3H-benzo[f]1,4-dioxepin-5-oneAKOS005206959AS-64778CS-0449951ST50408187

Database identifiers

CAS
22891-52-7
PubChem CID
211314
DTXSID
DTXSID30177431
Nikkaji
J2.886.455H

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
35.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
12

Physicochemical properties

Melting point
29 · 29-31°C
Boiling point
178 · 178-184°C 15mm
Density
1.238 · 1.238±0.06 g/cm3(Predicted)
refractive index
1.558 · 1.5580
Flash point
178 · 178-184°C/15mm
BRN
4464 · 4464

Safety & regulation

Safety data

rtecs
DF4725800
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
24/25
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Suppliers9 total

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

Related reactions

3 records
New reaction record

Compound notes

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