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4,5-Dichloroguaiacol

CAT: 0013-GTR19188659Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188659Size:25 mg
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Description
4,5-Dichloroguaiacol is a predominant chlorinated phenolic compound. It serves as a key reference standard in environmental research, particularly for studying the fate and toxicological effects of chlorophenol pollutants in both in vitro assays and ecological systems.
CAS Number
2460-49-3
Smiles
COc1cc (Cl) c (Cl) cc1O
Molecular Formula
C7H6Cl2O2
Molecular Weight
193.03
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4,5-Dichloroguaiacol
CAS Number2460-49-3
PubChem CID17160
IUPAC Name4,5-dichloro-2-methoxyphenol
Molecular FormulaC7H6Cl2O2
Molecular Weight193.02
XLogP3.3
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity132
SMILES
COC1=CC(=C(C=C1O)Cl)Cl
InChI
InChI=1S/C7H6Cl2O2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,10H,1H3
InChIKey
HAAFFTHBNFBVKY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,5-Dichloroguaiacol
CAS: 2460-49-3
CID: 17160
Formula: C7H6Cl2O2
MW: 193.02
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight193.02
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass191.9744848
Monoisotopic Mass191.9744848
Topological Polar Surface Area29.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity132
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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