4-hydroxy-2-methylnaphthalen-1-yl acetate

• ChemBase ID: 312102
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(c2c(c(cc1C)O)cccc2)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(c2c1cccc2)O
• InChI: InChI=1S/C13H12O3/c1-8-7-12(15)10-5-3-4-6-11(10)13(8)16-9(2)14/h3-7,15H,1-2H3
• InChIKey: JPUZRBGFEWQQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methylnaphthalen-1-yl acetate
• IUPAC Traditional name: 4-hydroxy-2-methylnaphthalen-1-yl acetate
• Synonyms: 4-hydroxy-2-methyl-1-naphthyl acetate

Database IDs

• CAS Number: 2211-27-0
• MDL Number: MFCD02667139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7797618
• LogD (pH = 7.4): 2.7737062
• Log P: 2.7798395
• Molar Refractivity: 60.6627 cm^3
• Polarizability: 24.638147 Å^3
• Polar Surface Area: 46.53 Å^2