λ2-iron(2+) ion bis(naphthalene-2-carboxylate)

• ChemBase ID: 108571
• Molecular Formular: C22H14FeO4
• Molecular Mass: 398.18916
• Monoisotopic Mass: 398.02414643
• SMILES: [Fe+2].[O-]C(=O)c1ccc2ccccc2c1.[O-]C(=O)c1ccc2ccccc2c1
• Canonical SMILES: [O-]C(=O)c1ccc2c(c1)cccc2.[O-]C(=O)c1ccc2c(c1)cccc2.[Fe+2]
• InChI: InChI=1S/2C11H8O2.Fe/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: PBDSMEGLJGEMDK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(naphthalene-2-carboxylate); iron(2+) ion bis(naphthalene-2-carboxylate)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(2-naphthoate); iron ion(2+) bis(2-naphthoate)
• Synonyms: Iron naphthenate; FERRIC NAPHTHENATE; 环烷酸铁

Database IDs

• CAS Number: 1338-14-3
• EC Number: 215-660-7
• MDL Number: MFCD00147295
• PubChem SID: 162094442
• PubChem CID: 14048875

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

Physical Property

• Apperance: Liquid
• Flash Point: >38°C(100°F); 40°C(104°F)
• Density: 0.90; 0.95 g/ml; 1.05

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38; 45-46-10-65; R:10
• Safety Statements: 26-37; 53-23-36/39-45; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Hazard statements: H226-H315-H319-H335; H340-H350-H304-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 80% in mineral spirits (12% Fe); typically 38% in mineral spirits (6% Fe)

DETAILS

MP Biomedicals - 05207902

MP Biomedicals Rare Chemical collection