3-Bromocinnamic acid, predominantly trans - ≥98% , CAS No.32862-97-8

CAS: 32862-97-8 Cat. No.: B101938 Summenformel: C₉H₇BrO₂ Molekulargewicht: 227.05 EG-Nummer: 251-267-7

GRADE & PURITY ≥98%

Synonyms

2-Propenoic acid,3-(3-bromophenyl)-,(2E) | 3-Bromocinnamic acid, predominantly trans | trans-3-Bromocinnamic acid | (2E)-3-(3-bromophenyl)acrylic acid | (2E)-3-(3-bromophenyl)prop-2-enoic acid | 2-Propenoic acid, 3-(3-bromophenyl)-, (2E)- | E-3-(3-bromoph

Storage

Room temperature

Shipped In

Normal

Übersicht

3-Bromocinnamic acid is the metabolite of cinromide (3-bromo-N-ethylcinnamamide) and can be analysed in plasma by high-performance liquid chromatographic method.

Specifications

Synonyme

2-Propenoic acid,3-(3-bromophenyl)-,(2E) | 3-Bromocinnamic acid, predominantly trans | trans-3-Bromocinnamic acid | (2E)-3-(3-bromophenyl)acrylic acid | (2E)-3-(3-bromophenyl)prop-2-enoic acid | 2-Propenoic acid, 3-(3-bromophenyl)-, (2E)- | E-3-(3-bromoph

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488191462
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191462
• Kanonisches Lächeln: C1=CC(=CC(=C1)Br)C=CC(=O)O
• IUPAC Name: (E)-3-(3-bromophenyl)prop-2-enoic acid
• InChIKey: YEMUSDCFQUBPAL-SNAWJCMRSA-N
• INCHI: 1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
• Isomere SMILES: C1=CC(=CC(=C1)Br)/C=C/C(=O)O
• WGK Deutschland: 3
• RTECS: GD8420000
• Molekulargewicht: 227.05
• Reaxy-Rn: 1938683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1938683&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Styrenes Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Styrene - Bromobenzene - Halobenzene - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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

• Löslichkeit: soluble in MeOH
• Schmelzpunkt (°C): 177-179°C
• Molekulargewicht: 227.050 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 225.963 Da
• Monoisotopic Mass: 225.963 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 189.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1