2,5-diethynylaniline

• ChemBase ID: 292505
• Molecular Formular: C10H7N
• Molecular Mass: 141.16928
• Monoisotopic Mass: 141.05784923
• SMILES: Nc1cc(C#C)ccc1C#C
• Canonical SMILES: C#Cc1ccc(c(c1)N)C#C
• InChI: InChI=1S/C10H7N/c1-3-8-5-6-9(4-2)10(11)7-8/h1-2,5-7H,11H2
• InChIKey: KLXIWNNKFUMLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethynylaniline
• IUPAC Traditional name: 2,5-diethynylaniline
• Synonyms: 2,5-Diethynylaniline

Database IDs

• CAS Number: 137000-70-5
• PubChem SID: 180678036
• PubChem CID: 22486671

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4435585
• LogD (pH = 7.4): 1.4459597
• Log P: 1.4459904
• Molar Refractivity: 41.103 cm^3
• Polarizability: 16.645863 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%