(E)-(phenylmethylidene)(prop-2-yn-1-yl)amine

• ChemBase ID: 161601
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: c1cccc(c1)/C=N/CC#C
• Canonical SMILES: C#CC/N=C/c1ccccc1
• InChI: InChI=1S/C10H9N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,9H,8H2/b11-9+
• InChIKey: FEPOHBCBQQCLOF-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(phenylmethylidene)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: (E)-(phenylmethylidene)(prop-2-yn-1-yl)amine
• Synonyms: N-(Phenylmethylene)-2-propyn-1-amine; N-Benzylidenepropargylamine; N-Benzylidene-2-propynylamine

Database IDs

• CAS Number: 57734-99-3
• PubChem SID: 162255736
• PubChem CID: 4172560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.025448
• LogD (pH = 7.4): 2.1483536
• Log P: 2.150169
• Molar Refractivity: 47.176 cm^3
• Polarizability: 17.35217 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Oil
• Boiling Point: 110-113.5°C@1-2mmHg

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B279625

A useful intermediates in the preparation of drugs or pesticides.