4-Bromo-DL-mandelic Acid - ≥98%(HPLC) , CAS No.6940-50-7

CAS: 6940-50-7 Cat. No.: B152295 Peso molecular: 231.05 Número EC: 230-085-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-(4-bromophenyl)-2-hydroxyacetic acid | 1,3-piperidinedicarboxylic acid, 3-methyl-, 1-(1,1-dimethylethyl) ester | SR-01000390729-1 | 4429SL694F | P-BROMOMANDELIC ACID [MI] | hydroxy-(4-bromo-phenyl)-acetic acid | hydroxy(4-bromophenyl)acetic acid | MFCD0

Storage

Room temperature

Shipped In

Normal

Descripción general

4-Bromo-DL-mandelic acid (4-Bromo-α-hydroxyphenylacetic acid) may be used in the synthesis of (.+-.)-methyl 4-bromo-α-hydroxyphenylacetate.

Specifications

Sinónimos

2-(4-bromophenyl)-2-hydroxyacetic acid | 1, 3-piperidinedicarboxylic acid, 3-methyl-, 1-(1, 1-dimethylethyl) ester | SR-01000390729-1 | 4429SL694F | P-BROMOMANDELIC ACID [MI] | hydroxy-(4-bromo-phenyl)-acetic acid | hydroxy(4-bromophenyl)acetic acid | MFCD0

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488187089
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187089
• Sonrisas canónicas: C1=CC(=CC=C1C(C(=O)O)O)Br
• IUPAC Name: 2-(4-bromophenyl)-2-hydroxyacetic acid
• InChIKey: BHZBRPQOYFDTAB-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
• Isómeros SMILES: C1=CC(=CC=C1C(C(=O)O)O)Br
• Peso molecular: 231.05
• Reaxy-Rn: 1567909
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1567909&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Alpha-hydroxy acid - Aryl bromide - Aryl halide - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water；Solubility in Methanol almost transparency
• Punto de fusión (°C): 115.0to118.0℃
• Peso molecular: 231.040 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.958 Da
• Monoisotopic Mass: 229.958 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 164.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Yuanjing Lin, Jialiang Guo, Hang Lin, Jincai Wang, Govert W. Somsen, Jacques Crommen, Zhengjin Jiang.  (2017)  Effect of fabrication strategy on the enantioseparation performance of β-cyclodextrin-functionalized polymethacrylate monoliths: A comparative evaluation.  JOURNAL OF SEPARATION SCIENCE,  40  (19): (3754-3762).  [PMID:28749038] [10.1002/jssc.201700424]

2. Jialiang Guo, Yuan Xiao, Yuanjing Lin, Jacques Crommen, Zhengjin Jiang.  (2016)  Effect of the crosslinker type on the enantioseparation performance of β-cyclodextrin functionalized monoliths prepared by the one-pot approach.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27268520] [10.1016/j.chroma.2016.05.078]

3. Jialiang Guo, Yuan Xiao, Yuanjing Lin, Qiaoxuan Zhang, Yiqun Chang, Jacques Crommen, Zhengjin Jiang.  (2016)  Influence of the linking spacer length and type on the enantioseparation ability of β-cyclodextrin functionalized monoliths.  TALANTA,      [PMID:26992519] [10.1016/j.talanta.2016.02.016]