(2-Ethynyl-5-methoxyphenyl)methanol - ≥95% , CAS No.89414-50-6

CAS: 89414-50-6 Cat. No.: E1056508 Formule: C₁₀H₁₀O₂ Poids moléculaire: 162.18 Numéro CE: 977-699-2 PubChem CID: 24975369

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

COC1=CC(=C(C=C1)C#C)CO

IUPAC Name

(2-ethynyl-5-methoxyphenyl)methanol

InChIKey

FZJLXTSBINZMSK-UHFFFAOYSA-N

INCHI

1S/C10H10O2/c1-3-8-4-5-10(12-2)6-9(8)7-11/h1,4-6,11H,7H2,2H3

Isomères SMILES

COC1=CC(=C(C=C1)C#C)CO

PubChem CID

24975369

Poids moléculaire

162.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Acetylides Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Phenol ether - Benzyl alcohol - Anisole - Alkyl aryl ether - Acetylide - Ether - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

• Poids moléculaire: 162.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 180.000
• 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