2-Ethynylbenzoic acid - ≥98% , CAS No.33578-00-6

CAS: 33578-00-6 Cat. No.: E588768 Formule: C₉H₆O₂ Poids moléculaire: 146.14

GRADE & PURITY ≥98%

Synonyms

SCHEMBL688471 | FT-0695105 | AM85731 | W-202376 | 2-Ethynylbenzoic acid | 2-ETHYNYL-BENZOIC ACID | DTXSID60506937 | SY101655 | 11,15-Dihydroxy-16-kauren-19-oicacid | 2-ethynylbenzoicacid | Benzoic acid, 2-ethynyl- | AKOS005259788 | A821855 | (2-ethynyl)be

Storage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

SCHEMBL688471 | FT-0695105 | AM85731 | W-202376 | 2-Ethynylbenzoic acid | 2-ETHYNYL-BENZOIC ACID | DTXSID60506937 | SY101655 | 11,15-Dihydroxy-16-kauren-19-oicacid | 2-ethynylbenzoicacid | Benzoic acid, 2-ethynyl- | AKOS005259788 | A821855 | (2-ethynyl)be

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Expédié en

Wet ice

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

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C#CC1=CC=CC=C1C(=O)O
• IUPAC Name: 2-ethynylbenzoic acid
• InChIKey: IOSGANIYBODQTB-UHFFFAOYSA-N
• INCHI: 1S/C9H6O2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11)
• Isomères SMILES: C#CC1=CC=CC=C1C(=O)O
• Poids moléculaire: 146.14
• Reaxy-Rn: 2246839
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2246839&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Acetylides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

Propriétés chimiques et physiques

• Sensibilité: Light sensitive
• Poids moléculaire: 146.140 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 146.037 Da
• Monoisotopic Mass: 146.037 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 199.000
• 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