NAVIGATION


4-Bromophenol

Catalog Number
ACM106412
CAS Number
106-41-2
Product Name
4-Bromophenol
Structure
Category
Liquid Crystal (LC) Building Blocks
Synonyms
p-Bromophenol
IUPAC Name
4-bromophenol
Molecular Weight
173.01
Molecular Formula
C6H5BrO
Canonical SMILES
C1=CC(=CC=C1O)Br
InChI
InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI Key
GZFGOTFRPZRKDS-UHFFFAOYSA-N
Boiling Point
238.0 °C;238 °C
Melting Point
66.4 °C;66.4 °C
Density
1.840 g/cu cm at 15 °C
Solubility
0.08 M;Freely soluble in alcohol, chloroform, ether, glacial acetic acid;In water, 1.4X10+4 mg/L at 25 °C
Application
4-Bromophenol serves as a versatile compound with several important applications across various fields. Its purpose primarily lies in its role as an intermediate in both the pharmaceutical industry and organic synthesis. The compound is particularly valuable for its use as a phenol in Stille reactions. Additionally, 4-Bromophenol finds utility in the development of flame retardants and in the synthesis of liquid crystal intermediates. Its unique chemical structure, characterized by hydroxy and bromo substituents that are para to each other, also plays a significant role in biological systems, where it functions as a human and animal metabolite. Moreover, 4-Bromophenol is recognized as a persistent organic pollutant and is involved in diverse metabolic pathways in marine organisms, mice, rats, and humans.
Color/Form
Tetragonal bipyramidal crystals from chloroform or ether
Complexity
67
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
EC Number
203-394-4
Exact Mass
171.9523
Formal Charge
0
Heavy Atom Count
8
Hydrogen Bond Acceptor Count
1
Hydrogen Bond Donor Count
1
Isotope Atom Count
0
Log P
2.59 (LogP);log Kow = 2.59
MeSH Entry Terms
4-bromophenol;p-bromophenol;para-bromophenol
Monoisotopic Mass
171.9523
NSC Number
4970
Other Experimental
Density: 1.5875 at 80 °C;Small amounts of water depress the MP considerably and may prevent crystallization;Henry's Law constant = 1.51X10-7 atm-cu m/mol at 25 °C;Hydroxyl radical reaction rate constant = 9.69X10-12 cu cm/molec-sec at 25 °C (est)
Rotatable Bond Count
0
Topological Polar Surface Area
20.2 Ų
UNII
LAO4J0183I
Vapor Pressure
0.01 mmHg;1.17X10-2 mm Hg at 25 °C
XLogP3
2.6
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