barium(2+) ion 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-bis(olate)

• ChemBase ID: 110198
• Molecular Formular: C6BaCl2O4
• Molecular Mass: 344.2948
• Monoisotopic Mass: 343.82261084
• SMILES: [Ba+2].[O-]C1=C(Cl)C(=O)C(=C(Cl)C1=O)[O-]
• Canonical SMILES: [O-]C1=C(Cl)C(=O)C(=C(C1=O)Cl)[O-].[Ba+2]
• InChI: InChI=1S/C6H2Cl2O4.Ba/c7-1-3(9)5(11)2(8)6(12)4(1)10;/h9,12H;/q;+2/p-2
• InChIKey: IPBSAQBBXCGJQG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-bis(olate)
• IUPAC Traditional name: barium(2+) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-bis(olate)
• Synonyms: BARIUM CHLORANILATE, REAGENT GRADE

Database IDs

• CAS Number: 32458-20-1
• PubChem SID: 162095581
• PubChem CID: 83446

CALCULATED PROPERTIES

• Acid pKa: 5.21852
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3007275
• LogD (pH = 7.4): -1.4047402
• Log P: 0.7647031
• Molar Refractivity: 65.6468 cm^3
• Polarizability: 15.443259 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: REAGENT

DETAILS

MP Biomedicals - 05214093

MP Biomedicals Rare Chemical collection