2-methyl-2-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 50487
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: C(c1cc2c(cc1)cccc2)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C14H14O2/c1-14(2,13(15)16)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3,(H,15,16)
• InChIKey: FSNVMRYMCIMZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(naphthalen-2-yl)propanoic acid
• Synonyms: 2-Methyl-2-(2-naphthyl)propanoic acid; 2-methyl-2-(naphthalen-2-yl)propanoic acid

Database IDs

• CAS Number: 13365-41-8
• MDL Number: MFCD11036968
• PubChem SID: 162055250
• PubChem CID: 11790565

CALCULATED PROPERTIES

• Acid pKa: 4.73953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.870223
• LogD (pH = 7.4): 1.0931289
• Log P: 3.6994715
• Molar Refractivity: 62.8913 cm^3
• Polarizability: 25.745565 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.296

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%