lanthanum(3+) ion bis(1-{[(2-hydroxynaphthalen-1-yl)methoxy]methyl}naphthalen-2-ol) oxolane

• ChemBase ID: 303804
• Molecular Formular: C48H44LaO7+++
• Molecular Mass: 871.76426
• Monoisotopic Mass: 871.21505675
• SMILES: C1CCOC1.c1ccc2c(c1)ccc(c2COCc1c(ccc2ccccc12)O)O.c1ccc2c(c1)ccc(c2COCc1c(ccc2ccccc12)O)O.[La+3]
• Canonical SMILES: C1CCCO1.Oc1ccc2c(c1COCc1c(O)ccc3c1cccc3)cccc2.Oc1ccc2c(c1COCc1c(O)ccc3c1cccc3)cccc2.[La+3]
• InChI: InChI=1S/2C22H18O3.C4H8O.La/c2*23-21-11-9-15-5-1-3-7-17(15)19(21)13-25-14-20-18-8-4-2-6-16(18)10-12-22(20)24;1-2-4-5-3-1;/h2*1-12,23-24H,13-14H2;1-4H2;/q;;;+3
• InChIKey: NRPDRGDNSQWUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lanthanum(3+) ion bis(1-{[(2-hydroxynaphthalen-1-yl)methoxy]methyl}naphthalen-2-ol) oxolane
• IUPAC Traditional name: lanthanum(3+) ion bis(1-{[(2-hydroxynaphthalen-1-yl)methoxy]methyl}naphthalen-2-ol) tetrahydrofuran
• Synonyms: Di-[3-((R)-2,2'-dihydroxy-1,1'-binapthylmethyl)]ether, lanthanum(III) salt, tetrahydrofuran adduct, SCT-(R)-BINOL

Database IDs

• CAS Number: 321837-08-5
• MDL Number: MFCD03098649

CALCULATED PROPERTIES

• Acid pKa: 8.584603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9449635
• LogD (pH = 7.4): 4.9175634
• Log P: 4.9453187
• Molar Refractivity: 99.0999 cm^3
• Polarizability: 40.63534 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder, packaged under argon

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95%