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3-Bromo-2-formyl-5-methoxyphenylboronic acid

PubChem CID
102512880
Structure
3-Bromo-2-formyl-5-methoxyphenylboronic acid_small.png
Molecular Formula
Synonyms
  • 928048-15-1
  • 3-Bromo-2-formyl-5-methoxyphenylboronic acid
  • MFCD34755663
  • (3-Bromo-2-formyl-5-methoxyphenyl)boronic acid
Molecular Weight
258.86 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-12-28
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Bromo-2-formyl-5-methoxyphenylboronic acid.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-bromo-2-formyl-5-methoxyphenyl)boronic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C8H8BBrO4/c1-14-5-2-7(9(12)13)6(4-11)8(10)3-5/h2-4,12-13H,1H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

B(C1=CC(=CC(=C1C=O)Br)OC)(O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C8H8BBrO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
258.86 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
257.96990 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
257.96990 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
66.8Ų
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
202
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 2019.01.04)

5 Chemical Vendors

6 Information Sources

CONTENTS