4-[(Trimethylsilyl)ethynyl]benzoic acid - ≥97% , CAS No.16116-80-6

CAS: 16116-80-6 Cat. No.: T167682 Molecular Weight: 218.32 EC Number: 812-760-8 PubChem CID: 13628190

GRADE & PURITY ≥97%

Synonyms

4-trimethylsilylethynylbenzoic acid | 4-[2-(trimethylsilyl)ethynyl]benzoic acid | Benzoic acid, 4-[2-(trimethylsilyl)ethynyl]- | 4-(Trimethylsilylethynyl)benzoic acid | 15-ANTHRAQUINONEDISULFONICACID | J-009795 | DTXSID20545387 | MFCD06203324 | (4-carboxy

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

4-trimethylsilylethynylbenzoic acid | 4-[2-(trimethylsilyl)ethynyl]benzoic acid | Benzoic acid, 4-[2-(trimethylsilyl)ethynyl]- | 4-(Trimethylsilylethynyl)benzoic acid | 15-ANTHRAQUINONEDISULFONICACID | J-009795 | DTXSID20545387 | MFCD06203324 | (4-carboxy

Specifications & Purity

≥97%

Storage

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[Si](C)(C)C#CC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-(2-trimethylsilylethynyl)benzoic acid
• InChIKey: GUFYYXWHDBOLBG-UHFFFAOYSA-N
• INCHI: 1S/C12H14O2Si/c1-15(2,3)9-8-10-4-6-11(7-5-10)12(13)14/h4-7H,1-3H3,(H,13,14)
• Isomeric SMILES: C[Si](C)(C)C#CC1=CC=C(C=C1)C(=O)O
• WGK Germany: 3
• PubChem CID: 13628190
• Molecular Weight: 218.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Trialkylsilanes Organic metalloid salts Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Trialkylsilane - Organic metalloid salt - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosilicon compound - Alkylsilane - Organooxygen compound - Organic metalloid moeity - 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

Chemical and Physical Properties

• Sensitivity: light sensitive;Moisture sensitive
• Molecular Weight: 218.320 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 218.076 Da
• Monoisotopic Mass: 218.076 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 295.000
• 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

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