4-Bromophenol

• CAS: 106-41-2
• Catalog Number: ACM106412
• Category: Other
• Molecular Weight: 173.01
• Molecular Formula: C6H5BrO
• Synonyms: p-Bromophenol
• IUPAC Name: 4-bromophenol
• 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
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Heavy Atom Count: 8
• Hydrogen Bond Acceptor Count: 1
• Hydrogen Bond Donor Count: 1
• Isotope Atom Count: 0
• LogP: 2.59 (LogP);log Kow = 2.59
• 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
• XLogP3-AA: 2.6

Custom Q&A

What is the PubChem CID of 4-bromophenol?

The PubChem CID of 4-bromophenol is 7808.

What is the molecular formula of 4-bromophenol?

The molecular formula of 4-bromophenol is C6H5BrO.

What is the molecular weight of 4-bromophenol?

The molecular weight of 4-bromophenol is 173.01 g/mol.

What are some synonyms of 4-bromophenol?

Some synonyms of 4-bromophenol include p-Bromophenol, Phenol, 4-bromo-, and p-Bromohydroxybenzene.

Does 4-bromophenol have any biological roles or metabolites?

Yes, 4-bromophenol has biological roles as a mouse metabolite, a persistent organic pollutant, a human xenobiotic metabolite, a rat metabolite, a human urinary metabolite, and a marine metabolite.

In which organisms can 4-bromophenol be found as a natural product?

4-bromophenol can be found as a natural product in Euglena gracilis, Ulva lactuca, and Bos taurus.

What is the IUPAC name of 4-bromophenol?

The IUPAC name of 4-bromophenol is 4-bromophenol.

What is the InChIKey of 4-bromophenol?

The InChIKey of 4-bromophenol is GZFGOTFRPZRKDS-UHFFFAOYSA-N.

What is the canonical SMILES representation of 4-bromophenol?

The canonical SMILES representation of 4-bromophenol is C1=CC(=CC=C1O)Br.

What is the CAS number of 4-bromophenol?

The CAS number of 4-bromophenol is 106-41-2.