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

• ChemBase ID: 89766
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: OC(=O)/C=C/c1cc2ccccc2cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H10O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-9H,(H,14,15)
• InChIKey: KWGPBDBAAXYWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(naphthalen-2-yl)prop-2-enoic acid
• Synonyms: 3-(Naphth-2-yl)acrylic acid 98%

Database IDs

• CAS Number: 51557-26-7
• MDL Number: MFCD00209666
• PubChem SID: 162076622
• PubChem CID: 735835

CALCULATED PROPERTIES

• Acid pKa: 4.900727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4293308
• LogD (pH = 7.4): 0.6636492
• Log P: 3.125563
• Molar Refractivity: 59.5101 cm^3
• Polarizability: 23.745186 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant