2-ethynylnaphthalene

• ChemBase ID: 88169
• Molecular Formular: C12H8
• Molecular Mass: 152.19192
• Monoisotopic Mass: 152.06260026
• SMILES: C#Cc1cc2c(cccc2)cc1
• Canonical SMILES: C#Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H8/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h1,3-9H
• InChIKey: IZXPFTLEVNQLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylnaphthalene
• IUPAC Traditional name: 2-ethynylnaphthalene
• Synonyms: 2-Ethynylnaphthalene; 2-Ethynyl-naphthalene

Database IDs

• CAS Number: 2949-26-0
• PubChem SID: 162075195
• PubChem CID: 115017

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1135578
• LogD (pH = 7.4): 3.1135578
• Log P: 3.1135578
• Molar Refractivity: 47.6805 cm^3
• Polarizability: 20.625406 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%