7-hydroxynaphthalen-2-yl acetate

• ChemBase ID: 245142
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c12cc(OC(=O)C)ccc1ccc(c2)O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)cc(cc2)O
• InChI: InChI=1S/C12H10O3/c1-8(13)15-12-5-3-9-2-4-11(14)6-10(9)7-12/h2-7,14H,1H3
• InChIKey: OPAWKBQBXLRPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxynaphthalen-2-yl acetate
• IUPAC Traditional name: 7-hydroxynaphthalen-2-yl acetate
• Synonyms: 7-hydroxynaphthalen-2-yl acetate

Database IDs

• PubChem SID: 164301052
• PubChem CID: 15437333

CALCULATED PROPERTIES

• Acid pKa: 9.769004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.266395
• LogD (pH = 7.4): 2.2645764
• Log P: 2.2664182
• Molar Refractivity: 55.6215 cm^3
• Polarizability: 22.864653 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.133

Product Information

• Purity: 95%