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

CAS: 10601-99-7 Cat. No.: E165692 Summenformel: C₉H₆O₂ Molekulargewicht: 146.14 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 504767971
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767971
• Kanonisches Lächeln: 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)
• Isomere SMILES: C#CC1=CC(=CC=C1)C(=O)O
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 164-171 °C
• Molekulargewicht: 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

Häufig gestellte Fragen

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.