1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol

• ChemBase ID: 293956
• Molecular Formular: C21H16O2
• Molecular Mass: 300.35054
• Monoisotopic Mass: 300.11502975
• SMILES: Oc1ccc2ccccc2c1Cc1c2ccccc2ccc1O
• Canonical SMILES: Oc1ccc2c(c1Cc1c(O)ccc3c1cccc3)cccc2
• InChI: InChI=1S/C21H16O2/c22-20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)23/h1-12,22-23H,13H2
• InChIKey: ZPANWZBSGMDWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
• IUPAC Traditional name: squoxin
• Synonyms: 1,1'-Methylenebis(naphthalen-2-ol)

Database IDs

• CAS Number: 1096-84-0
• MDL Number: MFCD00046470
• PubChem SID: 180679487
• PubChem CID: 14187

CALCULATED PROPERTIES

• Acid pKa: 8.04812
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4356422
• LogD (pH = 7.4): 5.349356
• Log P: 5.436863
• Molar Refractivity: 92.6574 cm^3
• Polarizability: 38.098145 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%