3-(naphthalen-1-yl)prop-2-yn-1-ol

• ChemBase ID: 140830
• Molecular Formular: C13H10O
• Molecular Mass: 182.2179
• Monoisotopic Mass: 182.07316494
• SMILES: c1ccc2c(c1)cccc2C#CCO
• Canonical SMILES: OCC#Cc1cccc2c1cccc2
• InChI: InChI=1S/C13H10O/c14-10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9,14H,10H2
• InChIKey: FARRJNMECLDKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(naphthalen-1-yl)prop-2-yn-1-ol
• Synonyms: 3-(1-Naphthyl)-2-propyn-1-ol; 3-(1-萘基)-2-丙炔-1-醇

Database IDs

• CAS Number: 16176-22-0
• MDL Number: MFCD09265172
• PubChem SID: 24885733; 162235068
• PubChem CID: 11401151

CALCULATED PROPERTIES

• Acid pKa: 14.102637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6692169
• LogD (pH = 7.4): 2.6692166
• Log P: 2.6692169
• Molar Refractivity: 54.956 cm^3
• Polarizability: 22.978043 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C13H10O

DETAILS

Sigma Aldrich - 682764

Packaging
1, 5 g in glass bottle