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Xylenol orange

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

More details:

Names and Synonyms
Database ID(s)

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

Xylenol orange [Wiki]

1202864-39-8 [RN]

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

2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1??-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic 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

More...

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

2,2',2'',2'''-((((1,1-Dioxido-3H-benzo[c][1,2]oxathiole-3,3-diyl)bis(6-hydroxy-5-methyl-3,1-phenylene))bis(methylene))bis(azanetriyl))tetraacetic acid

2-[[5-[3-[3-[(bis(carboxymethyl)amino)methyl]-4-hydroxy-5-methyl-phenyl]-1,1-diketo-benzo[c]oxathiol-3-yl]-2-hydroxy-3-methyl-benzyl]-(carboxymethyl)amino]acetic acid

2-[[5-[3-[3-[(bis(carboxymethyl)amino)methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-3-benzo[c]oxathiolyl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid

2-[[5-[3-[3-[(bis(carboxymethyl)amino)methyl]-4-hydroxy-5-methyl-phenyl]-1,1-dioxo-benzo[c][1,2]oxathiol-3-yl]-2-hydroxy-3-methyl-phenyl]methyl-(carboxymethyl)amino]ethanoic acid

2-[[5-[3-[3-[(bis(carboxymethyl)amino)methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxobenzo[c]oxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid

2-[[5-[3-[3-[(bis(carboxymethyl)amino)methyl]-4-hydroxy-5-methyl-phenyl]-1,1-dioxo-benzo[c]oxathiol-3-yl]-2-hydroxy-3-methyl-phenyl]methyl-(carboxymethyl)amino]acetic acid

2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1λ⁶-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid

2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid

24004-72-6 [RN]

3,3'-Bis(N,N-di-(carboxymethyl)aminomethyl)cresolsulfonephthalein

3,3'-Bis[N, N-di-(carboxymethyl)aminomethyl]cresolsulfonephthalein

3,3-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolsulfonphthalein

3,3'-BIS-[N,N-DI-(CARBOXYMETHYL)-AMINO-METHYL ]-2-CRESOLSULFONEPHTHALEIN

3,3'-Bis[N,N-di-(carboxymethyl)aminomethyl]cresolsulfonephthalein

5',5"-bis((bis(carboxymethyl)amino)methyl)-o-cresolsulfophthal

Acetic acid, (3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-m-phenylene)methylenenitrilo))tetra-, S,S-dioxide (8CI)

Acetic acid, [3H-2, 1-benzoxathiol-3-ylidenebis[ (6-hydroxy-5-methyl-m-phenylene)methyl enenitrilo]]tetra-, S,S-dioxide

Acetic acid, [3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]]tetra-, S,S-dioxide

EINECS 216-553-8

Glycine, N, N'-[[hydroxy(2-sulfophenyl)methylene]bis[(6-hydroxy-5-methyl-3, 1-phenylene)methylene]]bis[N-(carboxymethyl)-, γ-sultone

Glycine, N,N'-((1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-

Glycine, N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, S,S-dioxide

Glycine, N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-

Glycine, N,N'-[[hydroxy(2-sulfophenyl)methylene]bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, γ-sultone

Glycine, N,N'-[3H-2, 1-benzoxathiol-3-ylidenebis[ (6-hydroxy-5-methyl-3, 1-phenylene)methylene]]bis[N-(carboxymethyl)-, S,S-dioxide

Glycine, N,N'-[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, S,S-dioxide

m-Cresolphthalexon S

MFCD00014580

N,N'-(3H-2,1-Benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxy methyl)glycine) S,S-dioxide

o-Cresolphthalexon S

UNII:S2VDY878QD

UNII-S2VDY878QD

二甲酚橙 [Chinese]

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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 data
Predicted - ACD/Labs
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

Miscellaneous
- Appearance:
  
  red-brown to purple crystalline powder OU Chemical Safety Data (No longer updated) More details
- Stability:
  
  Stable, but may be moisture sensitive. OU Chemical Safety Data (No longer updated) More details
- Safety:
  
  Safety glasses, gloves, adequate ventilation. OU Chemical Safety Data (No longer updated) More details

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

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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Xylenol orange

More details:

Experimental Melting Point:

Appearance:

Stability:

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