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

CAS: 10602-06-9 Cat. No.: M302153 Peso molecular: 160.172 Número EC: 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

Sinónimos

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-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

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

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488197352
• Sonrisas canónicas: 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
• Isómeros SMILES: COC(=O)C1=CC=CC(=C1)C#C
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: light sensitive
• Punto de inflamación (°C): 98°C
• Punto de ebullición (°C): 251.1°C at 760 mmHg
• Punto de fusión (°C): 45-50°
• Peso molecular: 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