dichloro-2,4-dioxa-3-barabicyclo[3.2.2]nona-1(7),5(9)-diene-6,8-dione trihydrate

• ChemBase ID: 156674
• Molecular Formular: C6H6BaCl2O7
• Molecular Mass: 398.34064
• Monoisotopic Mass: 397.85430489
• SMILES: C12=C(C(=O)C(=C(C1=O)Cl)O[Ba]O2)Cl.O.O.O
• Canonical SMILES: ClC1=C2O[Ba]OC(=C(C2=O)Cl)C1=O.O.O.O
• InChI: InChI=1S/C6H2Cl2O4.Ba.3H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;;;;/h9,12H;;3*1H2/q;+2;;;/p-2
• InChIKey: OEYXJFSACCVNDM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro-2,4-dioxa-3-barabicyclo[3.2.2]nona-1(7),5(9)-diene-6,8-dione trihydrate
• IUPAC Traditional name: dichloro-2,4-dioxa-3-barabicyclo[3.2.2]nona-1(7),5(9)-diene-6,8-dione trihydrate
• Synonyms: 2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone barium salt; Chloranilic acid barium salt trihydrate; 2,5-二氯-3,6-二羟基-1,4-苯醌 钡盐; 氯冉酸 钡盐 三水合物

Database IDs

• CAS Number: 32458-20-1
• EC Number: 236-567-8
• MDL Number: MFCD00150175
• Beilstein Number: 6463654
• PubChem SID: 162250811
• PubChem CID: 71312349

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4598
• LogD (pH = 7.4): -0.4598
• Log P: -0.4598
• Molar Refractivity: 42.1174 cm^3
• Polarizability: 21.206944 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28.1

Product Information

• Purity: ≥95.0% (AT)
• Grade: for sulfate determination; purum p.a.
• Empirical Formula (Hill Notation): C6BaCl2O4 · 3H2O