Methyl orange - indicator , CAS No.547-58-0

CAS: 547-58-0 Cat. No.: M101227 Formula: C₁₄H₁₄N₃NaO₃S Molecular Weight: 327.33 EC Number: 208-925-3

GRADE & PURITY Indicator

Synonyms

(R)-1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol hydrochloride | Methyloranz [Czech] | Oranz kysela 52 [Czech] | Helianthin | sodium;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate | Benzenesulfonic acid, 4-[[4-(dimethylamino)phenyl]azo]-, s

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(R)-1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol hydrochloride | Methyloranz [Czech] | Oranz kysela 52 [Czech] | Helianthin | sodium;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate | Benzenesulfonic acid, 4-[[4-(dimethylamino)phenyl]azo]-, s

Specifications & Purity

indicator

Storage

Room temperature

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Pubchem Sid: 488200471
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200471
• Canonical Smiles: CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
• InChIKey: STZCRXQWRGQSJD-UHFFFAOYSA-M
• INCHI: 1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1
• Isomeric SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]
• UN Number: 3143
• Packing Group: I
• Molecular Weight: 327.33
• Reaxy-Rn: 3581305
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3581305&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azobenzenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azobenzenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azobenzenes
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Dialkylarylamines Aniline and substituted anilines Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Tertiary amine - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic sodium salt - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic zwitterion - Organic salt - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a 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

• Solubility: Slightly soluble in water, insoluble in ethanol, easily soluble in hot water.
• Sensitivity: Moisture sensitive.
• Boil Point(°C): 100°C
• Melt Point(°C): >300°C
• Molecular Weight: 327.340 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 327.065 Da
• Monoisotopic Mass: 327.065 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 448.000
• 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: 2

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