4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase ID: 158647
• Molecular Formular: C19H10Br4O5S
• Molecular Mass: 669.9607
• Monoisotopic Mass: 665.69824242
• SMILES: c1cc(ccc1C1(c2c(c(c(c(c2Br)Br)Br)Br)S(=O)(=O)O1)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1ccc(cc1)O
• InChI: InChI=1S/C19H10Br4O5S/c20-14-13-18(17(23)16(22)15(14)21)29(26,27)28-19(13,9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24-25H
• InChIKey: ARVZQGSXIKSAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: 4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-2,1λ^6-benzoxathiole-1,1-dione
• Synonyms: 3,4,5,6-Tetrabromophenolsulfonephthalein

Database IDs

• CAS Number: 77172-72-6
• MDL Number: MFCD00009744
• PubChem SID: 162252783; 24853625
• PubChem CID: 564972

CALCULATED PROPERTIES

• Acid pKa: 9.156347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.183607
• LogD (pH = 7.4): 7.176169
• Log P: 7.1837025
• Molar Refractivity: 124.608 cm^3
• Polarizability: 48.59018 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 426 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C19H10Br4O5S

DETAILS

Sigma Aldrich - 227358

Packaging
5 g in glass bottle