2-amino-4-ethynylphenol

• ChemBase ID: 160147
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: c1c(c(cc(c1)C#C)N)O
• Canonical SMILES: C#Cc1ccc(c(c1)N)O
• InChI: InChI=1S/C8H7NO/c1-2-6-3-4-8(10)7(9)5-6/h1,3-5,10H,9H2
• InChIKey: ZKGWICKHFMWNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethynylphenol
• IUPAC Traditional name: 2-amino-4-ethynylphenol
• Synonyms: 2-Amino-4-ethynylphenol

Database IDs

• CAS Number: 70239-82-6
• PubChem SID: 162254282
• PubChem CID: 20263372

CALCULATED PROPERTIES

• Acid pKa: 10.466611
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.97719014
• LogD (pH = 7.4): 0.9910193
• Log P: 0.99158984
• Molar Refractivity: 37.9116 cm^3
• Polarizability: 14.646613 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A609555

2-Amino-4-ethynylphenol is used to end-cap fluorocarbon ether oligomers containing terminal imidate groups in the preparation of fluorocarbon elastomers.

REFERENCES

• Evers, R.C. et al.: ACS Symp. Ser., 195, 223 (1982)