CAS 106-41-2 4-Bromophenol - Materials / Alfa Chemistry

NAVIGATION

4-Bromophenol

PRICE INQUIRY

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

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

203-394-4

Exact Mass

171.9523

Formal Charge

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Isotope Atom Count

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

Topological Polar Surface Area

20.2 Å²

UNII

LAO4J0183I

Vapor Pressure

0.01 mmHg;1.17X10-2 mm Hg at 25 °C

XLogP3

2.6

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