3,3-bis(3-bromo-4-hydroxy-5-methylphenyl)-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase ID: 126253
• Molecular Formular: C21H16Br2O5S
• Molecular Mass: 540.22174
• Monoisotopic Mass: 537.90851861
• SMILES: Brc1c(O)c(cc(c1)C1(OS(=O)(=O)c2ccccc12)c1cc(c(O)c(Br)c1)C)C
• Canonical SMILES: Cc1cc(cc(c1O)Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)Br)O
• InChI: InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
• InChIKey: ABIUHPWEYMSGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3-bromo-4-hydroxy-5-methylphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: bromocresol purple
• Synonyms: 5,5′-Dibromo-o-cresolsulfonphthalein; Bromcresol purple sultone form; Bromocresol Purple; 5',5''-Dibromo-o-cresolsulfonephthalein; Bromocresol purple; 3,3-Bis(3-bromo-4-hydroxy-5-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide; 5,5′-二溴-邻甲酚磺酰酞; 溴甲酚紫磺酸内酯; 溴甲酚紫

Database IDs

• CAS Number: 115-40-2
• EC Number: 204-087-8
• MDL Number: MFCD00011681
• Beilstein Number: 359618
• Merck Index: 141387
• PubChem SID: 24891871; 162220592; 24850358; 24859585; 24847168
• PubChem CID: 8273
• Chemspider ID: 7974
• Wikipedia Title: Bromocresol_purple

CALCULATED PROPERTIES

• Acid pKa: 8.151601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.672078
• LogD (pH = 7.4): 6.599801
• Log P: 6.67304
• Molar Refractivity: 119.4448 cm^3
• Polarizability: 45.91479 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: < 0.1 % in water
• Apperance: powder; Purple powder
• Melting Point: 240 °C (dec.)(lit.); 241 - 242 °C (decomposition); ca 240°C dec.
• Absorption Wavelength: λmax 419 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; 26-37; S26, S36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  0

  1

  0
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Grade: for microscopy (Hist., Vit.); indicator; indicator (pH 5.2-6.8); Reag. Ph. Eur.; SAJ special grade
• Compostion: Dye content, 90%
• Suitability: complies for change range; complies for indicator; complies for test of sensitivity; complies for UV visible curve; suitable for indicator
• pH Range: 5.2 - 6.8, yellow to purple
• Visual Transition Interval: 5.2 - 6.8, yellow to blue
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C21H16Br2O5S

DETAILS

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