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4-Bromophenol

CAT: 0127-OR10618-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0127-OR10618-01Size:25 g
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CAS Number
106-41-2
MDL Number
MFCD00002313
Purity
98%
Smiles
Oc1ccc(Br)cc1

Chemical Information

4-Bromophenol

4-bromophenol is a bromophenol containing only hydroxy and bromo substituents that are para to one another. It has a role as a mouse metabolite, a marine metabolite, a human xenobiotic metabolite, a persistent organic pollutant, a human urinary metabolite and a rat metabolite.

CAS Number106-41-2
PubChem CID7808
IUPAC Name4-bromophenol
Molecular FormulaC6H5BrO
Molecular Weight173.01
XLogP2.6
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity66
SMILES
C1=CC(=CC=C1O)Br
InChI
InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey
GZFGOTFRPZRKDS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Bromophenol
CAS: 106-41-2
CID: 7808
Formula: C6H5BrO
MW: 173.01
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight173.01
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass171.95238
Monoisotopic Mass171.95238
Topological Polar Surface Area20.2 Ų
Heavy Atom Count8
Formal Charge0
Complexity66.9
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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