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7-Bromo-4-oxo-4H-chromene-3-carbaldehyde

PubChem CID
12634091
Structure
7-Bromo-4-oxo-4H-chromene-3-carbaldehyde_small.png
7-Bromo-4-oxo-4H-chromene-3-carbaldehyde_3D_Structure.png
7-Bromo-4-oxo-4H-chromene-3-carbaldehyde__Crystal_Structure.png
Molecular Formula
Synonyms
  • 69155-80-2
  • 7-BROMO-4-OXO-4H-CHROMENE-3-CARBALDEHYDE
  • 7-Bromochromone-3-carboxaldehyde
  • 7-BROMO-4-OXOCHROMENE-3-CARBALDEHYDE
  • 7-Bromo-4-oxo-4H-1-benzopyran-3-carboxaldehyde
Molecular Weight
253.05 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
7-Bromo-4-oxo-4H-chromene-3-carbaldehyde.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Ishikawa, Yoshinobu. Crystal structure of 7-bromo-4-oxo-4H-chromene-3-carbaldehyde. Acta Crystallographica Section E 2014;70(9):o996-. DOI: 10.1107/S1600536814018108
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/c 1
Hall space group symbol
-P 2ybc
Space group number
14
a
3.8580 Å
b
6.054 Å
c
37.268 Å
α
90.0000 °
β
90.39 °
γ
90.0000 °
Z
4
Z'
1

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-bromo-4-oxochromene-3-carbaldehyde
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H5BrO3/c11-7-1-2-8-9(3-7)14-5-6(4-12)10(8)13/h1-5H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

RHZCLJVPYDQHRZ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC2=C(C=C1Br)OC=C(C2=O)C=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H5BrO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

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
253.05 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
251.94221 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
251.94221 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
43.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
298
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2010.01.29)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes

P264, P270, P301+P316, P321, P330, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

6.1.2 Hazard Classes and Categories

Acute Tox. 3 (100%)

7 Literature

7.1 Wiley References

7.2 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

9 Classification

9.1 UN GHS Classification

9.2 EPA DSSTox Classification

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    7-Bromo-4-oxo-4H-1-benzopyran-3-carboxaldehyde
    https://commonchemistry.cas.org/detail?cas_rn=69155-80-2
  2. EPA DSSTox
    7-Bromo-4-oxo-4H-1-benzopyran-3-carbaldehyde
    https://comptox.epa.gov/dashboard/DTXSID20505123
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  4. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  5. Wikidata
    7-Bromo-4-oxo-4H-chromene-3-carbaldehyde
    https://www.wikidata.org/wiki/Q72448913
  6. Wiley
  7. PubChem
  8. GHS Classification (UNECE)
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS