calcium dibenzoate

• ChemBase ID: 110638
• Molecular Formular: C14H10CaO4
• Molecular Mass: 282.3048
• Monoisotopic Mass: 282.02049978
• SMILES: [Ca+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1
• Canonical SMILES: [O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[Ca+2]
• InChI: InChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
• InChIKey: NSQPPSOSXWOZNH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium dibenzoate
• IUPAC Traditional name: calcium(2+) dibenzoate; calcium dibenzoate
• Synonyms: CALCIUM BENZOATE; E213 ; Benzoic acid; calcium salt

Database IDs

• CAS Number: 2090-05-3
• EC Number: 218-235-4
• PubChem SID: 162090516
• PubChem CID: 62425
• Chemspider ID: 56210
• Wikipedia Title: Calcium_benzoate

CALCULATED PROPERTIES

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 44.1513 cm^3
• Polarizability: 12.569108 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2.32 g/100 mL (0 °C) ; 2.72 g/100 mL (20 °C) ; 8.7 g/100 mL (100 °C) in water

DETAILS

MP Biomedicals - 05215785

MP Biomedicals Rare Chemical collection