ChemSpider 2D Image | Bromocresol Purple | C21H16Br2O5S

Bromocresol Purple

  • Molecular FormulaC21H16Br2O5S
  • Average mass540.222 Da
  • Monoisotopic mass537.908508 Da
  • ChemSpider ID7974

More details:

Featured data source

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

115-40-2 [RN]
204-087-8 [EINECS]
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiol-3,3-diyl)bis(2-brom-6-methylphenol) [German] [ACD/IUPAC Name]
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol) [ACD/IUPAC Name]
4,4'-(1,1-Dioxydo-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-méthylphénol) [French] [ACD/IUPAC Name]
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[2-bromo-6-methylphenol] S,S-Dioxide
Bromcresol Purple

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

114375_SIAL [DBID]
17490_FLUKA [DBID]
AIDS018319 [DBID]
AIDS-018319 [DBID]
e2 [DBID]
NSC 374134 [DBID]
NSC374134 [DBID]
ZINC03860914 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 590.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 310.7±30.1 °C
Index of Refraction: 1.695
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7137.80
ACD/KOC (pH 5.5): 19090.13
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 179.46
ACD/KOC (pH 7.4): 479.98
Polar Surface Area: 92 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 304.7±3.0 cm3

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