1-[(2-hydroxynaphthalen-1-yl)(4-methoxyphenyl)methyl]naphthalen-2-ol

• ChemBase ID: 78877
• Molecular Formular: C28H22O3
• Molecular Mass: 406.47248
• Monoisotopic Mass: 406.15689456
• SMILES: Oc1c(c2ccccc2cc1)C(c1c(ccc2ccccc12)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(c1c(O)ccc2c1cccc2)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C28H22O3/c1-31-21-14-10-20(11-15-21)26(27-22-8-4-2-6-18(22)12-16-24(27)29)28-23-9-5-3-7-19(23)13-17-25(28)30/h2-17,26,29-30H,1H3
• InChIKey: YENKOOSVVPCGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxynaphthalen-1-yl)(4-methoxyphenyl)methyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(2-hydroxynaphthalen-1-yl)(4-methoxyphenyl)methyl]naphthalen-2-ol
• Synonyms: 1-[(2-hydroxy-1-naphthyl)(4-methoxyphenyl)methyl]-2-naphthol; 1,1'-Bis(2-hydroxynaphthyl)-4-methoxyphenylmethane; 1,1'-p-Anisylidenebis(2-naphthol); 1-对甲氧苯基-1,1-二(2-羟基-1-萘基)甲烷

Database IDs

• CAS Number: 66595-89-9
• MDL Number: MFCD00029392
• Beilstein Number: 2340887
• PubChem SID: 162043640
• PubChem CID: 2774385

CALCULATED PROPERTIES

• Acid pKa: 9.600121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.6999803
• LogD (pH = 7.4): 6.6972966
• Log P: 6.7000146
• Molar Refractivity: 123.7642 cm^3
• Polarizability: 50.18188 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184-185°C; 184-185°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%