Deoxydehydrochorismic acid - ≥95% , CAS No.16929-37-6

CAS: 16929-37-6 Cat. No.: D463944 Formule: C₁₀H₈O₅ Poids moléculaire: 208.17

GRADE & PURITY ≥95%

Synonyms

RDH | MEGxm0_000050 | ACon1_000626 | C20772 | Q27146651 | AKOS040735593 | BRD-K94692633-001-01-9 | 3-[(1-Carboxyvinyl)oxy]benzoic acid | 3-[(1-Carboxyethenyl)oxy]benzoic acid | CHEBI:77107 | Deoxydehydrochorismic acid, >=95% (LC/MS-UV) | DTXSID30635905 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Description

Natural product derived from fungal source.}

Specifications

Synonymes

RDH | MEGxm0_000050 | ACon1_000626 | C20772 | Q27146651 | AKOS040735593 | BRD-K94692633-001-01-9 | 3-[(1-Carboxyvinyl)oxy]benzoic acid | 3-[(1-Carboxyethenyl)oxy]benzoic acid | CHEBI:77107 | Deoxydehydrochorismic acid, >=95% (LC/MS-UV) | DTXSID30635905 |

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 504769729
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769729
• Sourires canoniques: C=C(C(=O)O)OC1=CC=CC(=C1)C(=O)O
• IUPAC Name: 3-(1-carboxyethenoxy)benzoic acid
• InChIKey: HGVAHYJMDVROLE-UHFFFAOYSA-N
• INCHI: 1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)
• Isomères SMILES: C=C(C(=O)O)OC1=CC=CC(=C1)C(=O)O
• Poids moléculaire: 208.17
• Reaxy-Rn: 2373061
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2373061&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• External Descriptors: aromatic ether - dicarboxylic acid - benzoic acids - enol ether

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

Propriétés chimiques et physiques

• Solubilité: DMSO: 1mg/mL
• Point d'éclair (°F): Not applicable
• Point d'éclair (°C): Not applicable
• Poids moléculaire: 208.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 208.037 Da
• Monoisotopic Mass: 208.037 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 284.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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