4-Bromo-4'-hydroxybiphenyl - ≥99%(GC) , CAS No.29558-77-8

CAS: 29558-77-8 Cat. No.: B124319 Molecular Weight: 249.1 Beilstein Registry Number: 1942149 EC Number: 608-376-3

GRADE & PURITY ≥99%(GC)

Synonyms

4-(4'-bromophenyl)phenol | 4'-Bromo-(1,1'-biphenyl)-4-ol | NSC17284 | NSC-17284 | (1,1'-Biphenyl)-4-ol, 4'-bromo- | AKOS000121414 | J-017565 | H0690 | D70106 | NSC 130468 | SCHEMBL49947 | SB66707 | 4'-Bromo-4-hydroxybiphenyl; 4'-Bromo[1,1'-biphenyl]-4-ol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(4'-bromophenyl)phenol | 4'-Bromo-(1, 1'-biphenyl)-4-ol | NSC17284 | NSC-17284 | (1, 1'-Biphenyl)-4-ol, 4'-bromo- | AKOS000121414 | J-017565 | H0690 | D70106 | NSC 130468 | SCHEMBL49947 | SB66707 | 4'-Bromo-4-hydroxybiphenyl; 4'-Bromo[1, 1'-biphenyl]-4-ol

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488186884
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186884
• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(C=C2)Br)O
• IUPAC Name: 4-(4-bromophenyl)phenol
• InChIKey: ARUBXNBYMCVENE-UHFFFAOYSA-N
• INCHI: 1S/C12H9BrO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)Br)O
• WGK Germany: 3
• Molecular Weight: 249.1
• Beilstein: 1942149
• Reaxy-Rn: 1942149
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1942149&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Brominated biphenyls
• Alternative Parents: Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Brominated biphenyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as brominated biphenyls. These are organic compounds containing a biphenyl moiety substituted at one or more positions by a bromine atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water (partly), and methanol
• Melt Point(°C): 168°C
• Molecular Weight: 249.100 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 247.984 Da
• Monoisotopic Mass: 247.984 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 167.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yao Ma, Changyu Mao, Xiaodong Du, Chunsheng Xie, Jiangmin Zhou, Xueqin Tao, Zhi Dang, Guining Lu.  (2023)  Insight into the application of magnetic molecularly imprinted polymers in soil-washing effluent: Selective removal of 4,4′-dibromodiphenyl ether, high adaptivity of material and efficient recovery of eluent.  CHEMOSPHERE,      [PMID:37209856] [10.1016/j.chemosphere.2023.138990]

2. Yao Ma, Jinfan Chen, Xiaodong Du, Chunsheng Xie, Jiangmin Zhou, Xueqin Tao, Zhi Dang, Guining Lu.  (2022)  Efficient removal of polybrominated diphenyl ethers from soil washing effluent by dummy molecular imprinted adsorbents: Selectivity and mechanisms.  Journal of Environmental Sciences,      [PMID:36804241] [10.1016/j.jes.2022.08.026]