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3,4,5-Trichlorosyringol

CAT: 0931-T40181Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T40181Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2539-26-6
Target
Others
Related Pathways
Others
Bioactivity
3,4,5-Trichlorosyringol, a chlorophenolic compound, is synthesized by chlorinating syringol in carbon disulphide (CS 2) .
Smiles
COc1c(O)c(OC)c(Cl)c(Cl)c1Cl
Molecular Formula
C8H7Cl3O3
Molecular Weight
257.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3,4,5-Trichloro-2,6-dimethoxyphenol

structure given in first source

CAS Number2539-26-6
PubChem CID17344
IUPAC Name3,4,5-trichloro-2,6-dimethoxyphenol
Molecular FormulaC8H7Cl3O3
Molecular Weight257.5
XLogP3.7
Topological Polar Surface Area38.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity175
SMILES
COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O
InChI
InChI=1S/C8H7Cl3O3/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h12H,1-2H3
InChIKey
ZZCSBXFJFLSDRR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4,5-Trichloro-2,6-dimethoxyphenol
CAS: 2539-26-6
CID: 17344
Formula: C8H7Cl3O3
MW: 257.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight257.5
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass255.946077
Monoisotopic Mass255.946077
Topological Polar Surface Area38.7 Ų
Heavy Atom Count14
Formal Charge0
Complexity175
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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