Methyl 3-ethynylbenzoate - ≥97% , CAS No.10602-06-9

CAS: 10602-06-9 Cat. No.: M302153 Formule: C₁₀H₈O₂ Poids moléculaire: 160.172 Numéro CE: 688-935-6

GRADE & PURITY ≥97%

Synonyms

Benzoic acid,3-ethynyl-,methyl ester | FS-2417 | Methyl3-Ethynylbenzoate | A895906 | 3-Ethynylbenzoic acid methyl ester | 3-ETHYNYL-BENZOIC ACID METHYL ESTER | AM85468 | Methyl 3-ethynylbenzoate | EN300-1827776 | DDXZMLZQQWVSRX-UHFFFAOYSA-N | AB48503 | 3-

Storage

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

Shipped In

Wet ice

Specifications

Synonymes

Benzoic acid,3-ethynyl-,methyl ester | FS-2417 | Methyl3-Ethynylbenzoate | A895906 | 3-Ethynylbenzoic acid methyl ester | 3-ETHYNYL-BENZOIC ACID METHYL ESTER | AM85468 | Methyl 3-ethynylbenzoate | EN300-1827776 | DDXZMLZQQWVSRX-UHFFFAOYSA-N | AB48503 | 3-

Spécifications et pureté

≥97%

Conditions de stockage de stockage

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

Expédié en

Wet ice

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

Pureté

≥97%

Noms et identifiants

Pubchem Sid

488197352

Sourires canoniques

COC(=O)C1=CC=CC(=C1)C#C

IUPAC Name

methyl 3-ethynylbenzoate

InChIKey

DDXZMLZQQWVSRX-UHFFFAOYSA-N

INCHI

1S/C10H8O2/c1-3-8-5-4-6-9(7-8)10(11)12-2/h1,4-7H,2H3

Isomères SMILES

COC(=O)C1=CC=CC(=C1)C#C

Poids moléculaire

160.172

Reaxy-Rn

2326854

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2326854&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 acid esters
• Alternative Parents: Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Acetylides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Methyl ester - Carboxylic acid ester - Acetylide - Monocarboxylic acid or derivatives - 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 acid esters. These are ester derivatives of benzoic acid.
• 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
• Point d'éclair (°C): 98°C
• Point d'ébullition (°C): 251.1°C at 760 mmHg
• Point de fusion (°C): 45-50°
• Poids moléculaire: 160.170 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 160.052 Da
• Monoisotopic Mass: 160.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 211.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 10602-06-9, the molecular formula is C10H8O2, and the molecular weight is 160.172 g/mol. InChIKey DDXZMLZQQWVSRX-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.