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

CAS: 32862-97-8 Cat. No.: B101938 분자식: C₉H₇BrO₂ 분자량: 227.05 EC 번호: 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

개요

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

동의어

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

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

488191462

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191462

정식 스마일

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+

이성체 SMILES

C1=CC(=CC(=C1)Br)/C=C/C(=O)O

WGK 독일

3

RTECS

GD8420000

분자량

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
    • 분류 Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: soluble in MeOH
• 녹는점(°C): 177-179°C
• 분자량: 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