calcium dibenzoate trihydrate

• ChemBase ID: 295240
• Molecular Formular: C14H16CaO7
• Molecular Mass: 336.35064
• Monoisotopic Mass: 336.05219383
• SMILES: c1ccc(cc1)C(=O)[O-].c1ccc(cc1)C(=O)[O-].O.O.O.[Ca+2]
• Canonical SMILES: [O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.O.O.O.[Ca+2]
• InChI: InChI=1S/2C7H6O2.Ca.3H2O/c2*8-7(9)6-4-2-1-3-5-6;;;;/h2*1-5H,(H,8,9);;3*1H2/q;;+2;;;/p-2
• InChIKey: HZQXCUSDXIKLGS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium dibenzoate trihydrate
• IUPAC Traditional name: calcium dibenzoate trihydrate
• Synonyms: Benzoic acid calcium salt; Calcium benzoate hydrate; 苯甲酸钙水合物

Database IDs

• CAS Number: 2090-05-3
• EC Number: 218-235-4
• MDL Number: MFCD00167164
• PubChem SID: 180680771
• PubChem CID: 24212009

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

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%, water <8%