1-(6-hydroxynaphthalen-2-yl)ethan-1-one

• ChemBase ID: 234852
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c1(cc2c(cc(cc2)O)cc1)C(=O)C
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)C(=O)C
• InChI: InChI=1S/C12H10O2/c1-8(13)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-7,14H,1H3
• InChIKey: IWRHUCBSLVVLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxynaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxynaphthalen-2-yl)ethanone
• Synonyms: 1-(6-hydroxynaphthalen-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD00127709
• PubChem SID: 164290762
• PubChem CID: 82631

CALCULATED PROPERTIES

• Acid pKa: 9.369868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2167466
• LogD (pH = 7.4): 2.2122025
• Log P: 2.2168047
• Molar Refractivity: 54.8919 cm^3
• Polarizability: 22.210102 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.493

Product Information

• Purity: 95%