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3,6-Dichlorocatechol

CAT: 0804-HY-133612-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133612-01Size:5 mg
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Description
3,6-Dichlorocatechol is a substrate of the broad-spectrum chlorocatechol 1,2-dioxygenase of pseudomonas chlororaphis RW71[1].
CAS Number
3938-16-7
UNSPSC
12352005
Hazard Statement
H302-H312-H315-H319-H332-H335
Target
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/3-6-dichlorocatechol.html
Purity
95.0
Solubility
10 mM in DMSO
Smiles
OC1=C(Cl)C=CC(Cl)=C1O
Molecular Formula
C6H4Cl2O2
Molecular Weight
179.00
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362-P403+P233-P405-P501
References & Citations
[1]T Potrawfke , et al. Chlorocatechols Substituted at Positions 4 and 5 Are Substrates of the Broad-Spectrum Chlorocatechol 1,2-dioxygenase of Pseudomonas Chlororaphis RW71. J Bacteriol. 2001 Feb;183 (3) :997-1011.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3,6-Dichlorocatechol

3,6-dichlorocatechol is a dichlorocatechol in which the two chloro groups are located at positions 3 and 6. It is a conjugate acid of a 3,6-dichlorocatechol(1-).

CAS Number3938-16-7
PubChem CID32819
IUPAC Name3,6-dichlorobenzene-1,2-diol
Molecular FormulaC6H4Cl2O2
Molecular Weight179.00
XLogP2.8
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity106
SMILES
C1=CC(=C(C(=C1Cl)O)O)Cl
InChI
InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
InChIKey
OLCABUKQCUOXNU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,6-Dichlorocatechol
CAS: 3938-16-7
CID: 32819
Formula: C6H4Cl2O2
MW: 179.00
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight179.00
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass177.9588348
Monoisotopic Mass177.9588348
Topological Polar Surface Area40.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity106
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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