3-(naphthalen-2-yl)prop-2-ynoic acid

• ChemBase ID: 143971
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: c1ccc2cc(ccc2c1)C#CC(=O)O
• Canonical SMILES: OC(=O)C#Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H8O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,(H,14,15)
• InChIKey: XWMRRMQMFPBLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-2-yl)prop-2-ynoic acid
• IUPAC Traditional name: 3-(naphthalen-2-yl)prop-2-ynoic acid
• Synonyms: 3-(2-Naphthyl)prop-2-ynoic acid; 3-(2-naphthyl)prop-2-ynoic acid

Database IDs

• CAS Number: 4843-43-0
• MDL Number: MFCD00181402
• PubChem SID: 162238188
• PubChem CID: 2834388

CALCULATED PROPERTIES

• Acid pKa: 3.2458673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9075834
• LogD (pH = 7.4): -0.29533535
• Log P: 3.1416805
• Molar Refractivity: 54.8985 cm^3
• Polarizability: 22.783482 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H8O2

DETAILS

Sigma Aldrich - CBR00186

Other Notes
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