3,3-bis(3,5-dibromo-4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 106792
• Molecular Formular: C20H10Br4O4
• Molecular Mass: 633.907
• Monoisotopic Mass: 629.7312568
• SMILES: Oc1c(Br)cc(cc1Br)C1(OC(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1
• Canonical SMILES: O=C1OC(c2c1cccc2)(c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
• InChIKey: OBRGVMYQZVQHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3,5-dibromo-4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3,3-bis(3,5-dibromo-4-hydroxyphenyl)-2-benzofuran-1-one
• Synonyms: TETRABROMOPHENOLPHTHALEIN; 3′,3′′,5′,5′′-Tetrabromophenolphthalein

Database IDs

• CAS Number: 1301-20-8; 76-62-0
• EC Number: 200-974-9
• MDL Number: MFCD00005910
• PubChem SID: 162087710; 24854025
• PubChem CID: 65569

CALCULATED PROPERTIES

• Acid pKa: 6.408289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.3766775
• LogD (pH = 7.4): 5.9181767
• Log P: 7.428312
• Molar Refractivity: 121.5285 cm^3
• Polarizability: 46.21718 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: alcohol: soluble; ethanol: soluble; H2O: insoluble (cold)
• Melting Point: 278-279 °C (dec.)(lit.)
• Absorption Wavelength: λmax 218 nm; λmax 309 nm (2nd)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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, 98%
• Empirical Formula (Hill Notation): C20H10Br4O4