8-Anilino-1-naphthalenesulfonic Acid Magnesium(II) Salt Hydrate - ≥99%(HPLC) , CAS No.18108-68-4

CAS: 18108-68-4 Cat. No.: A151109 Molecular Weight: 620.98 EC Number: 242-004-7

GRADE & PURITY ≥99%(HPLC)

Synonyms

MFCD00065353 | Magnesium 8-(phenylamino)naphthalene-1-sulphonate | 1-NAPHTHALENESULFONIC ACID, 8-ANILINO-, MAGNESIUM SALT (2:1) | 8-Anilino-1-naphthalenesulfonic Acid Magnesium(II) Salt | (2-Benzyl-benzoimidazol-1-yl)-acetic acid | 2-(diphenylphosphanyl)p

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00065353 | Magnesium 8-(phenylamino)naphthalene-1-sulphonate | 1-NAPHTHALENESULFONIC ACID, 8-ANILINO-, MAGNESIUM SALT (2:1) | 8-Anilino-1-naphthalenesulfonic Acid Magnesium(II) Salt | (2-Benzyl-benzoimidazol-1-yl)-acetic acid | 2-(diphenylphosphanyl)p

Specifications & Purity

≥99%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 488186418
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186418
• Canonical Smiles: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)[O-].C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)[O-].[Mg+2]
• IUPAC Name: magnesium;8-anilinonaphthalene-1-sulfonate
• InChIKey: IRKGXNAZPUOEMW-UHFFFAOYSA-L
• INCHI: 1S/2C16H13NO3S.Mg/c2*18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;/h2*1-11,17H,(H,18,19,20);/q;;+2/p-2
• Isomeric SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)[O-].C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)[O-].[Mg+2]
• Molecular Weight: 620.98
• Reaxy-Rn: 4834623
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4834623&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 1-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 1-naphthalene sulfonates
• Alternative Parents: 1-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Sulfonyls Organosulfonic acids Secondary amines Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 1-naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: moisture & air & light sensitive
• Molecular Weight: 621.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 620.093 Da
• Monoisotopic Mass: 620.093 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 426.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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