XYLENOL ORANGE

Iupac Name：tetrasodium;2-[[5-[3-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxylatomethyl)amino]acetate

CAS No.: 313223-06-2

Molecular Weight：760.58

Modify Date.: 2022-11-07 02:01

Request For Quotation

1. Names and Identifiers

1.1 Name: XYLENOL ORANGE
1.2 Synonyms: 3,3'-BIS[BIS(CARBOXYMETHYL)AMINOETHYL] CRESOL SULFONE PHTRANE SODIUM SALT 3,3'-BIS[N,N-DI(CARBOXYMETHYL)AMINOMETHYL]-O-CRESOLSULFONEPHTHALEIN TETRASODIUM SALT O-CRESOLSULFONPHTHALEINE-3',3''-BIS-METHYLIMINODIACETIC ACID SODIUM SALT XYLENOL ORANGE XYLENOL ORANGE INDICATOR XYLENOL ORANGE WATER SOLUBLE XYLENOL ORANGE, SALT

1.3 CAS No.: 313223-06-2

1.4 CID: 2724221

1.5 Molecular Formula: C31H28N2Na4O13S (isomer)

1.6 Inchi: InChI=1S/C31H32N2O13S.4Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41;;;;/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;/q;4*+1/p-4

1.7 InChkey: YIIQUYHVWRJXEM-UHFFFAOYSA-J

1.8 Canonical Smiles: CC1=CC(=CC(=C1O)CN(CC(=O)[O-])CC(=O)[O-])C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]

1.9 Isomers Smiles: CC1=CC(=CC(=C1O)CN(CC(=O)[O-])CC(=O)[O-])C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]

2. Properties

2.1 Precise Quality: 760.09000

2.1 PSA: 259.21000

2.1 logP: -2.59020

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Computational chemical data

Molecular Weight: 760.58g/mol
Molecular Formula: C₃₁H₂₈N₂Na₄O₁₃S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 760.09028725
Monoisotopic Mass: 760.09028725
Complexity: 1150
Rotatable Bond Count: 10
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 15
Topological Polar Surface Area: 259
Heavy Atom Count: 51
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 5
CACTVS Substructure Key Fingerprint: AAADceB7PDBAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEgBUAAAHgQACAAADETB2AQyD4MAAgKIAiDSCHDCAEAgIAAIiBiMDIgKJiKCkTOEcAhmwBGYmAeQ8PYOoAACAAAMAABAAAQAABgAAAAAAAAAAA==