naphthalen-2-yl prop-2-ynoate

• ChemBase ID: 143336
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: C#CC(=O)Oc1ccc2ccccc2c1
• Canonical SMILES: C#CC(=O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H8O2/c1-2-13(14)15-12-8-7-10-5-3-4-6-11(10)9-12/h1,3-9H
• InChIKey: ANECZRYIRALULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl prop-2-ynoate
• IUPAC Traditional name: naphthalen-2-yl prop-2-ynoate
• Synonyms: 2-Naphthyl propiolate; 2-萘基丙炔酸酯

Database IDs

• CAS Number: 91805-17-3
• MDL Number: MFCD16878977
• PubChem SID: 162237557
• PubChem CID: 71310929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2086322
• LogD (pH = 7.4): 3.2086322
• Log P: 3.2086322
• Molar Refractivity: 56.7809 cm^3
• Polarizability: 23.038414 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-72 °C

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 51
• Safety Statements: 53-61
• GHS Hazard statements: H413

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H8O2

DETAILS

Sigma Aldrich - 728993

Packaging
5 g in glass bottle