3-ethynyl-4-methylaniline

• ChemBase ID: 168290
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(#C)c1c(ccc(c1)N)C
• Canonical SMILES: C#Cc1cc(N)ccc1C
• InChI: InChI=1S/C9H9N/c1-3-8-6-9(10)5-4-7(8)2/h1,4-6H,10H2,2H3
• InChIKey: PWLCLSPCHRYXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-4-methylaniline
• IUPAC Traditional name: 3-ethynyl-4-methylaniline
• Synonyms: 3-Ethynyl-4-methyl-benzenamine; 2-Ethynyl-4-aminotoluene

Database IDs

• CAS Number: 134690-40-7
• PubChem SID: 162262422
• PubChem CID: 23225840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7655216
• LogD (pH = 7.4): 1.8080068
• Log P: 1.8085766
• Molar Refractivity: 40.9719 cm^3
• Polarizability: 15.836845 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Brown Oil

DETAILS

Toronto Research Chemicals - E890395

Used in the preparation of pyrimidine derivatives.