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4-Chlorocatechol

CAT: 0127-OR1011510-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1011510-01Size:1 g
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CAS Number
2138-22-9
MDL Number
MFCD00059614
Purity
99%
Smiles
Oc1ccc(Cl)cc1O

Chemical Information

4-Chlorocatechol

4-chlorocatechol is a chlorocatechol that is catechol substituted by a chloro group at position 4. It has a role as a bacterial xenobiotic metabolite. It is a chlorocatechol and a member of monochlorobenzenes.

CAS Number2138-22-9
PubChem CID16496
IUPAC Name4-chlorobenzene-1,2-diol
Molecular FormulaC6H5ClO2
Molecular Weight144.55
XLogP2.3
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity97
SMILES
C1=CC(=C(C=C1Cl)O)O
InChI
InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChIKey
WWOBYPKUYODHDG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Chlorocatechol
CAS: 2138-22-9
CID: 16496
Formula: C6H5ClO2
MW: 144.55
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight144.55
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass143.9978071
Monoisotopic Mass143.9978071
Topological Polar Surface Area40.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity97.1
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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CatalogName
C6907-10004-Chlorocatechol
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