4-(2-Chlorobenzyl)benzene-1,3-diol
PubChem CID
223470
Structure
Molecular Formula
Synonyms
- 6280-42-8
- MLS002638180
- 4-(2-chlorobenzyl)benzene-1,3-diol
- NSC11149
- CHEMBL1897379
Molecular Weight
234.68 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2024-12-07
Chemical Structure Depiction
4-[(2-chlorophenyl)methyl]benzene-1,3-diol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C13H11ClO2/c14-12-4-2-1-3-9(12)7-10-5-6-11(15)8-13(10)16/h1-6,8,15-16H,7H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
YRPQKCQSLNGOEZ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC=C(C(=C1)CC2=C(C=C(C=C2)O)O)Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C13H11ClO2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
6280-42-8
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
234.68 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
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
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
234.0447573 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
234.0447573 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
40.5Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
222
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 2011.04.04)
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=YRPQKCQSLNGOEZ-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox4-(2-chlorobenzyl)benzene-1,3-diolhttps://comptox.epa.gov/dashboard/DTXSID30279045CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Wikidata4-(2-chlorobenzyl)benzene-1,3-diolhttps://www.wikidata.org/wiki/Q82011325
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 496493834https://pubchem.ncbi.nlm.nih.gov/substance/496493834
CONTENTS