1-ethynylpyrene

• ChemBase ID: 302485
• Molecular Formular: C18H10
• Molecular Mass: 226.272
• Monoisotopic Mass: 226.07825032
• SMILES: C#Cc1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: C#Cc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C18H10/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h1,3-11H
• InChIKey: VEBUBSLYGRMOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynylpyrene
• IUPAC Traditional name: 1-ethynylpyrene
• Synonyms: 1-Ethynylpyrene; 1-乙炔基芘

Database IDs

• CAS Number: 34993-56-1
• EC Number: 000-000-0
• MDL Number: MFCD02093933
• Beilstein Number: 2365008

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.434763
• LogD (pH = 7.4): 4.434763
• Log P: 4.434763
• Molar Refractivity: 71.8949 cm^3
• Polarizability: 32.55359 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%