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Phenol; Pirfenidone EP Impurity C

CAT: 1299-RG-A261257-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A261257-01Size:10 mg
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CAS Number
108-95-2
Synonyms
Phenol
Molecular Formula
C6H6O
Molecular Weight
94.11
Target Alternative Name
Pirfenidone
Product Name Synonym
Phenol

Chemical Information

Phenol

Phenol is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as an antiseptic drug, a disinfectant, a mouse metabolite and a human xenobiotic metabolite. It is a conjugate acid of a phenolate.

CAS Number108-95-2
PubChem CID996
IUPAC Namephenol
Molecular FormulaC6H6O
Molecular Weight94.11
XLogP1.5
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity46
SMILES
C1=CC=C(C=C1)O
InChI
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey
ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenol
CAS: 108-95-2
CID: 996
Formula: C6H6O
MW: 94.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight94.11
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass94.041864811
Monoisotopic Mass94.041864811
Topological Polar Surface Area20.2 Ų
Heavy Atom Count7
Formal Charge0
Complexity46.1
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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