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P-Cresol

CAT: 0203-09708-22Size: 25 gDry Ice: NoHazardous: Yes
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CAT#:0203-09708-22Size:25 g
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CAS Number
106-44-5
UN Code
3455
Purity
≧ 99.0% (GC)
Storage Conditions
R (Refrigerator)
Grade
GR (Guaranteed Reagent)

Chemical Information

P-Cresol

P-cresol is a cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has a role as a uremic toxin, an Escherichia coli metabolite and a human metabolite.

CAS Number106-44-5
PubChem CID2879
IUPAC Name4-methylphenol
Molecular FormulaC7H8O
Molecular Weight108.14
XLogP1.9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity62
SMILES
CC1=CC=C(C=C1)O
InChI
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKey
IWDCLRJOBJJRNH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of P-Cresol
CAS: 106-44-5
CID: 2879
Formula: C7H8O
MW: 108.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight108.14
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass108.057514874
Monoisotopic Mass108.057514874
Topological Polar Surface Area20.2 Ų
Heavy Atom Count8
Formal Charge0
Complexity62.8
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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