2,6-Dichlorocinnamic acid, predominantly trans - ≥96% , CAS No.5345-89-1

CAS: 5345-89-1 Cat. No.: D102140 Summenformel: C₉H₆Cl₂O₂ Molekulargewicht: 217.05 EG-Nummer: 226-301-9

GRADE & PURITY ≥96%

Synonyms

MFCD00004374 | STK301798 | InChI=1/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4 | BBL037342 | NCGC00323243-01 | 2-propenoic acid, 3-(2,6-dichlorophenyl)-, (2E)- | (2e)-3-(2,6-dichlorophenyl)acrylic acid | AB01102624-03 | EINECS 226-301-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

MFCD00004374 | STK301798 | InChI=1/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4 | BBL037342 | NCGC00323243-01 | 2-propenoic acid, 3-(2,6-dichlorophenyl)-, (2E)- | (2e)-3-(2,6-dichlorophenyl)acrylic acid | AB01102624-03 | EINECS 226-301-

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

• Pubchem Sid: 488191288
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191288
• Kanonisches Lächeln: C1=CC(=C(C(=C1)Cl)C=CC(=O)O)Cl
• IUPAC Name: (E)-3-(2,6-dichlorophenyl)prop-2-enoic acid
• InChIKey: OIPVGRCXMFBNAN-SNAWJCMRSA-N
• INCHI: 1S/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+
• Isomere SMILES: C1=CC(=C(C(=C1)Cl)/C=C/C(=O)O)Cl
• RTECS: UD3333800
• Molekulargewicht: 217.05
• Reaxy-Rn: 20440120
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20440120&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 Dichlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - 1,3-dichlorobenzene - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - 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

• Schmelzpunkt (°C): 193-197°
• Molekulargewicht: 217.050 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.974 Da
• Monoisotopic Mass: 215.974 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 206.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5345-89-1, the molecular formula is C9H6Cl2O2, and the molecular weight is 217.05 g/mol. InChIKey OIPVGRCXMFBNAN-SNAWJCMRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.