Pigment Red 48:1 , CAS No.7585-41-3

CAS: 7585-41-3 Cat. No.: P1250744 EG-Nummer: 231-494-8 PubChem CID: 135564931

Storage

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Shipped In

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Specifications

Storage

Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: CC1=CC(=C(C=C1Cl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)[O-])S(=O)(=O)[O-].[Ba+2]
• IUPAC Name: barium(2+);2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-4-chloro-5-methylbenzenesulfonate
• InChIKey: BNZLJNRQXPJPJY-UHFFFAOYSA-L
• INCHI: 1S/C18H13ClN2O6S.Ba/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2
• Isomere SMILES: CC1=CC(=C(C=C1Cl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)[O-])S(=O)(=O)[O-].[Ba+2]
• Alternative CAS-Nummer: 7585-41-3
• PubChem CID: 135564931

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Toluenes Phenoxides Chlorobenzenes Aryl chlorides Vinylogous acids Sulfonyls Organosulfonic acids Azo compounds Carboxylic acid salts Organic metal halides Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organooxygen compounds Organic oxides Organochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Chlorobenzene - Halobenzene - Phenoxide - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Vinylogous acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Carboxylic acid salt - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organosulfur compound - Organic salt - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic cation - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 556.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 555.908 Da
• Monoisotopic Mass: 555.908 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 698.000
• 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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