N-(prop-2-yn-1-yl)aniline hydrochloride

• ChemBase ID: 13018
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: c1cccc(c1)NCC#C.Cl
• Canonical SMILES: C#CCNc1ccccc1.Cl
• InChI: InChI=1S/C9H9N.ClH/c1-2-8-10-9-6-4-3-5-7-9;/h1,3-7,10H,8H2;1H
• InChIKey: IEXNFUJUOVJANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)aniline hydrochloride
• IUPAC Traditional name: N-(prop-2-yn-1-yl)aniline hydrochloride
• Synonyms: Phenyl-prop-2-ynyl-amine hydrochloride

Database IDs

• CAS Number: 18158-70-8
• MDL Number: MFCD06801207
• PubChem SID: 160976325
• PubChem CID: 22398707

CALCULATED PROPERTIES

• Acid pKa: 18.110353
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6729598
• LogD (pH = 7.4): 1.6740925
• Log P: 1.674107
• Molar Refractivity: 43.832 cm^3
• Polarizability: 15.928218 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false