2-Ethynyl-1,4-dimethylbenzene - ≥97% , CAS No.74331-70-7

CAS: 74331-70-7 Cat. No.: E469623 Molecular Weight: 130.19 EC Number: 624-583-1

GRADE & PURITY ≥97%

Synonyms

MFCD05664209 | 2-Ethynyl-1,4-dimethylbenzene, 97% | 2-Ethynyl-1,4-dimethylbenzene | 2-ethynyl-1,4-dimethyl-benzene | FT-0641511 | AKOS010651618 | A838095 | DTXSID90571294 | EN300-1231824 | 2-Ethynyl-p-xylene

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

MFCD05664209 | 2-Ethynyl-1, 4-dimethylbenzene, 97% | 2-Ethynyl-1, 4-dimethylbenzene | 2-ethynyl-1, 4-dimethyl-benzene | FT-0641511 | AKOS010651618 | A838095 | DTXSID90571294 | EN300-1231824 | 2-Ethynyl-p-xylene

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: CC1=CC(=C(C=C1)C)C#C
• IUPAC Name: 2-ethynyl-1,4-dimethylbenzene
• InChIKey: UNUIVBVNLZPXCR-UHFFFAOYSA-N
• INCHI: 1S/C10H10/c1-4-10-7-8(2)5-6-9(10)3/h1,5-7H,2-3H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C)C#C
• WGK Germany: 3
• Molecular Weight: 130.19
• Reaxy-Rn: 2552513
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2552513&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Xylenes
• Alternative Parents: Aromatic hydrocarbons Acetylides Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-xylene - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.
• 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
• Refractive Index: n20/D 1.5410 (lit.)
• Flash Point(°F): 8.6 °F
• Flash Point(°C): -13 °C
• Boil Point(°C): 193-194 °C (lit.)
• Molecular Weight: 130.190 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 130.078 Da
• Monoisotopic Mass: 130.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 149.000
• 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