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1,3-Benzodioxol-5-yl(phenyl)methanone

PubChem CID
591183
Structure
1,3-Benzodioxol-5-yl(phenyl)methanone_small.png
1,3-Benzodioxol-5-yl(phenyl)methanone_3D_Structure.png
Molecular Formula
Synonyms
  • 1,3-Benzodioxol-5-yl(phenyl)methanone
  • 54225-86-4
  • 5-benzoyl-2H-1,3-benzodioxole
  • Benzo[d][1,3]dioxol-5-yl(phenyl)methanone
  • MFCD01333932
Molecular Weight
226.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,3-Benzodioxol-5-yl(phenyl)methanone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-benzodioxol-5-yl(phenyl)methanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H10O3/c15-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-9-16-12/h1-8H,9H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

PXAFOQOPSOGIFE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1OC2=C(O1)C=C(C=C2)C(=O)C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C14H10O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

54225-86-4

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
226.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
226.062994177 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
226.062994177 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
35.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
283
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Instrument Name
Bruker WH-270
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

NIST Number
242073
Library
Main library
Total Peaks
71
m/z Top Peak
149
m/z 2nd Highest
226
m/z 3rd Highest
105
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

9 Information Sources

CONTENTS