3-Ethynylbenzoic acid - ≥95% , CAS No.10601-99-7

CAS: 10601-99-7 Cat. No.: E165692 Formula: C₉H₆O₂ Molecular Weight: 146.14 EC Number: 687-350-3

GRADE & PURITY ≥95%

Synonyms

EN300-331732 | DS-13769 | AB1443 | m-ethynylbenzoic acid | Benzoic acid, 3-ethynyl- | PHPIMLZTBYCDSX-UHFFFAOYSA-N | 3-Ethynylbenzoic acid, 95% | A801357 | MFCD06658448 | 3-Ethynylbenzoicacid | 3-ETHYNYL-BENZOICACID | Benzoic acid,3-ethynyl- | Z1198169474

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

EN300-331732 | DS-13769 | AB1443 | m-ethynylbenzoic acid | Benzoic acid, 3-ethynyl- | PHPIMLZTBYCDSX-UHFFFAOYSA-N | 3-Ethynylbenzoic acid, 95% | A801357 | MFCD06658448 | 3-Ethynylbenzoicacid | 3-ETHYNYL-BENZOICACID | Benzoic acid,3-ethynyl- | Z1198169474

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504767971
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767971
• Canonical Smiles: C#CC1=CC(=CC=C1)C(=O)O
• IUPAC Name: 3-ethynylbenzoic acid
• InChIKey: PHPIMLZTBYCDSX-UHFFFAOYSA-N
• INCHI: 1S/C9H6O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)
• Isomeric SMILES: C#CC1=CC(=CC=C1)C(=O)O
• Molecular Weight: 146.14
• Reaxy-Rn: 2573709
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2573709&ln=

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 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

Chemical and Physical Properties

• Melt Point(°C): 164-171 °C
• Molecular Weight: 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 10601-99-7, the molecular formula is C9H6O2, and the molecular weight is 146.14 g/mol. InChIKey PHPIMLZTBYCDSX-UHFFFAOYSA-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.