3,3-bis(3-bromo-5-hydroxy-4-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione

• ChemBase ID: 105916
• Molecular Formular: C21H16Br2O5S
• Molecular Mass: 540.22174
• Monoisotopic Mass: 537.90851861
• SMILES: Cc1c(O)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(O)c(C)c(Br)c1
• Canonical SMILES: Oc1cc(cc(c1C)Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(O)c(c(c1)Br)C
• InChI: InChI=1S/C21H16Br2O5S/c1-11-16(22)7-13(9-18(11)24)21(14-8-17(23)12(2)19(25)10-14)15-5-3-4-6-20(15)29(26,27)28-21/h3-10,24-25H,1-2H3
• InChIKey: BPZRGCCIJYGLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3-bromo-5-hydroxy-4-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione
• IUPAC Traditional name: 3,3-bis(3-bromo-5-hydroxy-4-methylphenyl)-2,1$l^{6}-benzoxathiole-1,1-dione
• Synonyms: BROMOCRESOL PURPLE

Database IDs

• CAS Number: 115-40-2
• EC Number: 204-087-8
• PubChem SID: 162087264
• PubChem CID: 7567212

CALCULATED PROPERTIES

• Acid pKa: 8.764781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.6728053
• LogD (pH = 7.4): 6.6546006
• Log P: 6.67304
• Molar Refractivity: 119.4448 cm^3
• Polarizability: 45.903538 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 240 °C (464 °F) (dec)
• Vapor Pressure: No specific information. Probably very low.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Corrosive (C)
• Risk Statements: R:34-36/37/38
• Safety Statements: S:26-27/28-36/37/39-46-64

DETAILS

MP Biomedicals - 02195080

Crystalline
Indicator: pH 5.2-6.8