Xylenol Orange sodium salt
- Iupac Name：sodium;2-[(Z)-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
- CAS No.: 63721-83-5
- Molecular Weight：694.64
- Modify Date.: 2023-02-20 06:44
1. Names and Identifiers
- 1.1 Name
- Xylenol Orange sodium salt
- 1.2 Synonyms
EINECS 216-553-8 MFCD00011493 Sodium [{5-[(Z)-(3-{[bis(carboxymethyl)amino]methyl}-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzyl}(carboxymethyl)amino]acetate Sodium 2-[(E)-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)(3-{[bis(carboxymethyl)amino]methyl}-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]benzenesulfonate
- 1.3 CAS No.
- 63721-83-5
- 1.4 CID
- 23673962
- 1.5 EINECS(EC#)
- 216-553-8
- 1.6 Molecular Formula
- C31H31N2NaO13S (isomer)
- 1.7 Inchi
- InChI=1S/C31H32N2O13S.Na/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41;/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46);/q;+1/p-1/b29-20-;
- 1.8 InChkey
- VFKMJZUEFSTCGQ-XVSWSKOJSA-M
- 1.9 Canonical Smiles
- CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C(=C2C=C(C(=O)C(=C2)CN(CC(=O)O)CC(=O)O)C)C3=CC=CC=C3S(=O)(=O)[O-].[Na+]
- 1.10 Isomers Smiles
- CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)/C(=C/2\C=C(C(=O)C(=C2)CN(CC(=O)O)CC(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-].[Na+]
2. Properties
- 2.1 Melting point
- 209-211℃
- 2.1 Precise Quality
- 694.14400
- 2.1 PSA
- 258.56000
- 2.1 logP
- 2.38520
- 2.1 pKa
- pK2:2.58(-1);pK3:3.23(-2);pK4:6.37(-3);pK5: 10.46(-4);pK6: 12.28(-5) (25°C)
3. Safety and Handling
- 3.1 Risk Statements
- S22-S24/25
- 3.1 Safety Statements
- S22;S24/25
- 3.1 WGK Germany
- 3
4. 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
5. Computational chemical data
- Molecular Weight: 694.64g/mol
- Molecular Formula: C31H31N2NaO13S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 694.14445450
- Monoisotopic Mass: 694.14445450
- Complexity: 1420
- Rotatable Bond Count: 15
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 15
- Topological Polar Surface Area: 259
- Heavy Atom Count: 48
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADceB7PCBAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgQACAAADATB2AQyD4MAAgKIAqDSCHDCAEAgIAAIiBmMDMgKJiqCkTOEcAhmwBGYmYeQwOAOIAACAAAMAABAAAQAABgAAAAAAAAAAA==
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