(3-ethynylphenyl)methanamine

• ChemBase ID: 802532
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(N)c1cc(ccc1)C#C
• Canonical SMILES: NCc1cccc(c1)C#C
• InChI: InChI=1S/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h1,3-6H,7,10H2
• InChIKey: FUICKQFQXRUYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethynylphenyl)methanamine
• IUPAC Traditional name: (3-ethynylphenyl)methanamine
• Synonyms: BENZENEMETHANAMINE, 3-ETHYNYL-

Database IDs

• CAS Number: 615288-78-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7336289
• LogD (pH = 7.4): -0.76066625
• Log P: 1.2498496
• Molar Refractivity: 39.7037 cm^3
• Polarizability: 16.320944 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%