Bismuth Tribenzoate

: Iupac Name：bismuth tribenzoate; CAS No.: 29909-60-2; Molecular Weight：572.32058; Modify Date.: 2022-11-23 12:08

1. Names and Identifiers

: 1.1 Name; Bismuth Tribenzoate; 1.2 Synonyms; Benzoic acid, bismuth(3+) salt Benzoic acid, bismuth(3+) salt (3:1) Benzoicacid, bismuth(3+) salt (8CI,9CI) BISMUTH BENZOATE Bismuth tribenzoate CTK4G4035 DTXSID70184023 EINECS 249-948-9 Tri(benzoyloxy) bismuth(III); View all

1.7 Inchi: InChI=1S/3C7H6O2.Bi/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3

1.9 Canonical Smiles: C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Bi+3]

1.10 Isomers Smiles: C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Bi+3]

2. Properties

3. MSDS

no data available

no data available

4. Computational chemical data

Molecular Weight: 572.32058g/mol
Molecular Formula: C₂₁H₁₅BiO₆
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 572.06726
Monoisotopic Mass: 572.06726
Complexity: 98
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 120
Heavy Atom Count: 28
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 4
CACTVS Substructure Key Fingerprint: AAADccB4OAAAAAAAAAAAACAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAAAAADACAmAAwCIAAAACIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAMQAkwAEIiYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==