3-(3-chlorophenyl)acrylaldehyde - ≥96% , CAS No.56578-37-1

CAS: 56578-37-1 Cat. No.: E589503 분자식: C₉H₇ClO 분자량: 166.60

GRADE & PURITY ≥96%

Synonyms

(2E)-3-(3-Chlorophenyl)-2-propenal | AKOS006284366 | 2-Propenal, 3-(3-chlorophenyl)-, (E)- | AS-59321 | (E)-3-(3-Chlorophenyl)acrylaldehyde | AM85822 | (E)-3-Chlorocinnamaldehyde | 3-CHLOROCINNAMALDEHYDE | SCHEMBL1307668 | 3-(3-chlorophenyl)acrylaldehyde

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

동의어

(2E)-3-(3-Chlorophenyl)-2-propenal | AKOS006284366 | 2-Propenal, 3-(3-chlorophenyl)-, (E)- | AS-59321 | (E)-3-(3-Chlorophenyl)acrylaldehyde | AM85822 | (E)-3-Chlorocinnamaldehyde | 3-CHLOROCINNAMALDEHYDE | SCHEMBL1307668 | 3-(3-chlorophenyl)acrylaldehyde

사양 및 순도

≥96%

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥96%

이름과 식별자

• 정식 스마일: C1=CC(=CC(=C1)Cl)C=CC=O
• IUPAC Name: (E)-3-(3-chlorophenyl)prop-2-enal
• InChIKey: GTQLBYROWRZDHS-DUXPYHPUSA-N
• INCHI: 1S/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H/b4-2+
• 이성체 SMILES: C1=CC(=CC(=C1)Cl)/C=C/C=O
• 분자량: 166.60
• Reaxy-Rn: 1099686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099686&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Cinnamaldehydes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Cinnamaldehydes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamaldehydes
• Alternative Parents: Styrenes Chlorobenzenes Aryl chlorides Enals Organochlorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated aldehyde - Enal - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
• 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

• 분자량: 166.600 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 166.019 Da
• Monoisotopic Mass: 166.019 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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