4-oxo-2H,4H-benzo[d]1,3-dioxa-2-bismacyclohexan-2-yl hydrate

• ChemBase ID: 109720
• Molecular Formular: C7H6BiO4
• Molecular Mass: 363.10054
• Monoisotopic Mass: 363.00700667
• SMILES: O.O=C1O[Bi]Oc2ccccc12
• Canonical SMILES: O=C1O[Bi]Oc2c1cccc2.O
• InChI: InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+2;/p-2
• InChIKey: QBWLKDFBINPHFT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2H,4H-benzo[d]1,3-dioxa-2-bismacyclohexan-2-yl hydrate
• IUPAC Traditional name: 4-oxo-2H-benzo[d]1,3-dioxa-2-bismacyclohexan-2-yl hydrate
• Synonyms: BISMUTH SALICYLATE

Database IDs

• CAS Number: 14882-18-9
• EC Number: 238-953-1
• PubChem SID: 162096288
• PubChem CID: 18502837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6505
• LogD (pH = 7.4): 1.6505
• Log P: 1.6505
• Molar Refractivity: 33.1531 cm^3
• Polarizability: 20.687912 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EB2985000

DETAILS

MP Biomedicals - 05212329

MP Biomedicals Rare Chemical collection