calcium bis(naphthalene-2-carboxylate)

• ChemBase ID: 108541
• Molecular Formular: C22H14CaO4
• Molecular Mass: 382.42216
• Monoisotopic Mass: 382.05179991
• SMILES: [Ca+2].[O-]C(=O)c1ccc2ccccc2c1.[O-]C(=O)c1ccc2ccccc2c1
• Canonical SMILES: [O-]C(=O)c1ccc2c(c1)cccc2.[O-]C(=O)c1ccc2c(c1)cccc2.[Ca+2]
• InChI: InChI=1S/2C11H8O2.Ca/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2
• InChIKey: LKVLGPGMWVYUQI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(naphthalene-2-carboxylate)
• IUPAC Traditional name: calcium(2+) bis(2-naphthoate)
• Synonyms: CALCIUM NAPHTHENATE

Database IDs

• CAS Number: 61789-36-4
• EC Number: 263-055-1
• PubChem SID: 162095501
• PubChem CID: 20138397

CALCULATED PROPERTIES

• Acid pKa: 3.9893572
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1006031
• LogD (pH = 7.4): -0.5448371
• Log P: 2.6203055
• Molar Refractivity: 60.6015 cm^3
• Polarizability: 20.10069 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QK8837500
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• Risk Statements: R:10-22
• Safety Statements: S:16-36/37/39

DETAILS

MP Biomedicals - 05207755

MP Biomedicals Rare Chemical collection