ChemSpider 2D Image | Xylenol orange | C31H32N2O13S

Xylenol orange

  • Molecular FormulaC31H32N2O13S
  • Average mass672.656 Da
  • Monoisotopic mass672.162537 Da
  • ChemSpider ID65838

More details:






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

Xylenol orange [Wiki]
1611-35-4 [RN]
2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiol-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylen)methylennitrilo]}tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-{(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid [ACD/IUPAC Name]
2,2',2'',2'''-{(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-methylbenzene-3,1-diyl)methanediylnitrilo]}tetraacetic acid
216-553-8 [EINECS]
Acide 2,2',2'',2'''-{(1,1-dioxydo-3H-2,1-benzoxathiole-3,3-diyl)bis[(6-hydroxy-5-méthyl-3,1-phénylène)méthylènenitrilo]}tetraacétique [French] [ACD/IUPAC Name]
Cresol Phthalexon S
S2VDY878QD
{[5-(3-{3-[(Bis-carboxymethyl-amino)-methyl]-4-hydroxy-5-methyl-phenyl}-1,1-dioxo-1,3-dihydro-1λ6-benzo[c][1,2]oxathiol-3-yl)-2-hydroxy-3-methyl-benzyl]-carboxymethyl-amino}-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS030603 [DBID]
AIDS-030603 [DBID]
NSC 324982 [DBID]
NSC324982 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      red-brown to purple crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may be moisture sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 895.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.3±3.0 kJ/mol
Flash Point: 495.1±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 162.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 248 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 82.9±3.0 dyne/cm
Molar Volume: 430.0±3.0 cm3

Click to predict properties on the Chemicalize site





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