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

CAS: 33578-00-6 Cat. No.: E588768 Formula: C₉H₆O₂ Peso molecolare: 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

Sinonimi

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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

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

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: 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)
• Isomeri SMILES: C#CC1=CC=CC=C1C(=O)O
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: Light sensitive
• Peso molecolare: 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