p-Bromomandelic acid, (-)- - ≥97% , CAS No.32189-34-7

CAS: 32189-34-7 Cat. No.: P1062480 Summenformel: C₈H₇BrO₃ Molekulargewicht: 231.05 EG-Nummer: 806-902-8 PubChem CID: 688349

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC=C1C(C(=O)O)O)Br
• IUPAC Name: (2R)-2-(4-bromophenyl)-2-hydroxyacetic acid
• InChIKey: BHZBRPQOYFDTAB-SSDOTTSWSA-N
• INCHI: 1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1
• Isomere SMILES: C1=CC(=CC=C1[C@H](C(=O)O)O)Br
• PubChem CID: 688349
• Molekulargewicht: 231.05

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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: 1
• 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