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Xylenol Blue Indicator

CAT: 1489-X8130Size: 1 gDry Ice: NoHazardous: No
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CAT#:1489-X8130Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
125-31-5
Purity
0.95

Chemical Information

Xylenol Blue
CAS Number125-31-5
PubChem CID67172
IUPAC Name4-[3-(4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2,5-dimethylphenol
Molecular FormulaC23H22O5S
Molecular Weight410.5
XLogP4.5
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity671
SMILES
CC1=CC(=C(C=C1O)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C(=C4)C)O)C
InChI
InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3
InChIKey
MGUKYHHAGPFJMC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Xylenol Blue
CAS: 125-31-5
CID: 67172
Formula: C23H22O5S
MW: 410.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.5
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass410.11879497
Monoisotopic Mass410.11879497
Topological Polar Surface Area92.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity671
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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