trans-2-(4-Chlorophenyl)vinylboronic acid
PubChem CID
642694
Structure
Molecular Formula
Synonyms
- trans-2-(4-Chlorophenyl)vinylboronic acid
- 154230-29-2
- (4-Chlorostyryl)boronic acid
- (E)-(4-chlorostyryl)boronic acid
- [(E)-2-(4-chlorophenyl)ethenyl]boronic acid
Molecular Weight
182.41 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-09-14
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since MMFF94s unsupported element
[(E)-2-(4-chlorophenyl)ethenyl]boronic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C8H8BClO2/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,11-12H/b6-5+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
HWSDRAPTZRYXHN-AATRIKPKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
B(/C=C/C1=CC=C(C=C1)Cl)(O)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C8H8BClO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- trans-2-(4-Chlorophenyl)vinylboronic acid
- 154230-29-2
- (4-Chlorostyryl)boronic acid
- (E)-(4-chlorostyryl)boronic acid
- [(E)-2-(4-chlorophenyl)ethenyl]boronic acid
- (E)-4-chlorostyrylboronic acid
- 214907-27-4
- MFCD02093767
- Boronic acid, [(1E)-2-(4-chlorophenyl)ethenyl]-
- [(E)-2-(4-chlorophenyl)vinyl]boronic acid
- (4-Chlorostyryl)boronicacid
- TRANS-2-(4-CHLOROPHENYL)ETHENYLBORONIC ACID
- SCHEMBL485554
- AKOS015949559
- GS-6393
- (E)-2-(4-chlorophenyl)vinyl boronic acid
- trans-2-(4-chloro-phenyl)vinylboronic acid
- trans-2-(4-chlorophenyl) vinylboronic acid
- trans-2-(4-chlorophenyl)vinyl boronic acid
- trans-2-(4-chloro-phenyl) vinylboronic acid
- H10950
- EN300-1242091
- boronic acid, [(E)-2-(4-chlorophenyl)ethenyl]-
- J-009083
- J-524986
- InChI=1/C8H8BClO2/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,11-12H/b6-5
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
182.41 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
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
182.0305874 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
182.0305874 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
40.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
153
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
1
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)
1D NMR Spectra
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=HWSDRAPTZRYXHN-AATRIKPKSA-N
- Japan Chemical Substance Dictionary (Nikkaji)
- NMRShiftDB
- SpectraBase(E)-(4-CHLOROPHENYL)-ETHENEBORONIC-ACIDhttps://spectrabase.com/spectrum/Ehw2n0ccHmg(E)-(4-CHLOROPHENYL)-ETHENEBORONIC-ACIDhttps://spectrabase.com/spectrum/1xeiiekbVwDHWSDRAPTZRYXHN-AATRIKPKSA-Nhttps://spectrabase.com/spectrum/1Qg6ZetNeRGtrans-2-(4-Chlorophenyl)vinylboronic acidhttps://spectrabase.com/spectrum/JXTCsOrbOYl
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wiley
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389602578https://pubchem.ncbi.nlm.nih.gov/substance/389602578
CONTENTS