2'-Chloro-biphenyl-2,3-diol
PubChem CID
178518
Structure
Molecular Formula
Synonyms
- 2'-CHLORO-BIPHENYL-2,3-DIOL
- 3-(2-chlorophenyl)benzene-1,2-diol
- 2'-chlorobiphenyl-2,3-diol
- 138833-48-4
- (1,1'-Biphenyl)-2,3-diol, 2'-chloro-
Molecular Weight
220.65 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2004-09-16
- Modify:2025-01-11
Description
2'-chlorobiphenyl-2,3-diol is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2-chlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a member of monochlorobenzenes. It is functionally related to a biphenyl-2,3-diol.
Chemical Structure Depiction
3-(2-chlorophenyl)benzene-1,2-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
SNGROCQMAKYWRE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H9ClO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
138833-48-4
- 2'-CHLORO-BIPHENYL-2,3-DIOL
- 3-(2-chlorophenyl)benzene-1,2-diol
- 2'-chlorobiphenyl-2,3-diol
- 138833-48-4
- (1,1'-Biphenyl)-2,3-diol, 2'-chloro-
- 1L6MBD62DN
- 1lgt
- UNII-1L6MBD62DN
- BP3
- SCHEMBL4445751
- CHEBI:49512
- DTXSID70160807
- 2,3-dihydroxy-2'-chlorobi-phenyl
- DB01925
- 2'-chloro-[1,1'-biphenyl]-2,3-diol
- PD008294
- NS00068974
- Q27093032
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
220.65 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.3
Reference
Computed by XLogP3 3.0 (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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
220.0291072 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
220.0291072 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
40.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
210
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)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=SNGROCQMAKYWRE-UHFFFAOYSA-N
- ChEBI2'-chlorobiphenyl-2,3-diolhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49512
- ChemIDplus3-(2-Chlorophenyl)benzene-1,2-diolhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0138833484ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox(1,1'-Biphenyl)-2,3-diol, 2'-chloro-https://comptox.epa.gov/dashboard/DTXSID70160807CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking3-(2-CHLOROPHENYL)BENZENE-1,2-DIOLhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/1L6MBD62DN
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_use2'-Chloro-Biphenyl-2,3-Diolhttps://www.drugbank.ca/drugs/DB01925
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics Workbench2'-chlorobiphenyl-2,3-diolhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=52514
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/2'-Chloro-Biphenyl-2,3-DiolNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Springer Nature
- Wikidata2'-Chloro-Biphenyl-2,3-Diolhttps://www.wikidata.org/wiki/Q27093032
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 397078016https://pubchem.ncbi.nlm.nih.gov/substance/397078016
CONTENTS