1-ethynylnaphthalene

• ChemBase ID: 144661
• Molecular Formular: C12H8
• Molecular Mass: 152.19192
• Monoisotopic Mass: 152.06260026
• SMILES: C#Cc1cccc2c1cccc2
• Canonical SMILES: C#Cc1cccc2c1cccc2
• InChI: InChI=1S/C12H8/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h1,3-9H
• InChIKey: MCZUXEWWARACSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynylnaphthalene
• IUPAC Traditional name: 1-ethynylnaphthalene
• Synonyms: 1-Ethynylnaphthalene; 1-乙炔萘

Database IDs

• CAS Number: 15727-65-8
• MDL Number: MFCD02093737
• PubChem SID: 162238873; 24879707
• PubChem CID: 123357

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: 20.628304 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 134.6 °F; 57 °C
• Density: 1.070 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6500(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C10H7C≡CH

DETAILS

Sigma Aldrich - 557927

Packaging
5 g in glass bottle