3-Bromophenol - analytical standard, for environmental analysis , CAS No.591-20-8

CAS: 591-20-8 Cat. No.: B106995 Molecular Weight: 173.01 Beilstein Registry Number: 1853950 EC Number: 209-706-5

GRADE & PURITY Analytical standard, for Environmental analysis

Synonyms

3-BROMOPHENOL|591-20-8|m-Bromophenol|Phenol, 3-bromo-|3-Bromo-phenol|Phenol, m-bromo-|3-bromo phenol|MFCD00002253|CHEMBL185651|VMU0X6956Y|UNII-VMU0X6956Y|meta bromophenol|meta-bromophenol|3-bromanylphenol|HSDB 7649|meta-bromo-phenol|B3R|EINECS 209-706-5|3

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

3-BROMOPHENOL | 591-20-8 | m-Bromophenol | Phenol, 3-bromo- | 3-Bromo-phenol | Phenol, m-bromo- | 3-bromo phenol | MFCD00002253 | CHEMBL185651 | VMU0X6956Y | UNII-VMU0X6956Y | meta bromophenol | meta-bromophenol | 3-bromanylphenol | HSDB 7649 | meta-bromo-phenol | B3R | EINECS 209-706-5 | 3

Specifications & Purity

analytical standard, for environmental analysis

Storage

Protected from light, Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard, for Environmental analysis

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Br)O
• IUPAC Name: 3-bromophenol
• InChIKey: MNOJRWOWILAHAV-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H
• Isomeric SMILES: C1=CC(=CC(=C1)Br)O
• WGK Germany: 3
• UN Number: 2811
• Molecular Weight: 173.01
• Beilstein: 1853950
• Reaxy-Rn: 1853950
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1853950&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 M-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: M-bromophenols
• Alternative Parents: Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-bromophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Bromobenzene - Monocyclic benzene moiety - 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 m-bromophenols. These are bromophenols carrying a iodine at the C3 position of the benzene ring.
• 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

Associated Targets(Human)

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

Discover Target: ALOX12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in ethanol, ether, and alkaline solution.
• Sensitivity: Light sensitive；Air sensitive
• Freezing Point(°C): 30 °C
• Refractive Index: 1.595-1.599
• Flash Point(°F): 230°F
• Flash Point(°C): >110℃
• Boil Point(°C): 236°C
• Melt Point(°C): 30-32°C
• Molecular Weight: 173.010 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 171.952 Da
• Monoisotopic Mass: 171.952 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.900
• 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. An Yueqi, Ruan Qiufeng, Wenrong Li, Zhang Xuezhen, Xiong Shanbai.  (2023)  Comparison of volatile aroma compounds in commercial surimi and their products from freshwater fish and marine fish and aroma fingerprints establishment based on metabolomics analysis methods.  FOOD CHEMISTRY,      [PMID:37683479] [10.1016/j.foodchem.2023.137308]

2. Yangjie Li, Site Luo, Xin Wang, Yang He, Haihu Yu.  (2023)  CDs-Peroxyfluor Conjugation for Ratiometric Fluorescence Detection of Glucose and Shortening Its Detection Time from Reaction Dynamic Perspective.  Biosensors-Basel,  13  (2): (222).  [PMID:36831988] [10.3390/bios13020222]

3. Cong Wang, Shao-Yi Jia, You Han, Yang Li, Yong Liu, Hai-Tao Ren, Song-Hai Wu, Xu Han.  (2021)  Selective Oxidation of Various Phenolic Contaminants by Activated Persulfate via the Hydrogen Abstraction Pathway.  ACS ES&T Engineering,      [PMID:] [10.1021/acsestengg.1c00091]

4. Li Zhijun, Zhang Mingyang, Zhang Lili, Dong Xiuli, Leng Leipeng, Horton J. Hugh, Wang Jun.  (2021)  Engineering the atomic interface of porous ceria nanorod with single palladium atoms for hydrodehalogenation reaction.  Nano Research,  15  (2): (1338-1346).  [PMID:] [10.1007/s12274-021-3662-y]

5. Yue Zhang, Zhiyong Li, Huiyong Wang, Xiaopeng Xuan, Jianji Wang.  (2016)  Efficient separation of phenolic compounds from model oil by the formation of choline derivative-based deep eutectic solvents.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2016.03.014]

6. Fangkai Du, Yunhao Min, Fang Zeng, Changming Yu, Shuizhu Wu.  (2013)  A Targeted and FRET-Based Ratiometric Fluorescent Nanoprobe for Imaging Mitochondrial Hydrogen Peroxide in Living Cells.  Small,  10  (5): (964-972).  [PMID:24108667] [10.1002/smll.201302036]

7. Wei Zhao, Chi Fan, Li Liu, Xiaohui Ma, Bin Feng.  (2024)  A novel non-aqueous absorbent of amino-functionalized ionic liquid for efficient CO2 capture.  CHEMICAL ENGINEERING RESEARCH & DESIGN,      [PMID:] [10.1016/j.cherd.2024.07.057]

8. Tian Kesong, Wang Junyan, Cao Ling, Yang Wei, Guo Wanchun, Liu Shuhu, Li Wei, Wang Fengyan, Li Xueai, Xu Zhaopeng, Wang Zhenbo, Wang Haiyan, Hou Yanglong.  (2020)  Single-site pyrrolic-nitrogen-doped sp2-hybridized carbon materials and their pseudocapacitance.  Nature Communications,  11  (1): (1-10).  [PMID:32753658] [10.1038/s41467-020-17727-y]