Aniline Hydrogen Phthalate - ≥98%(T) , CAS No.50930-79-5

CAS: 50930-79-5 Cat. No.: A151631 Molecular Weight: 259.26 EC Number: 256-856-2

GRADE & PURITY ≥98%(T)

Synonyms

EINECS 256-856-2 | Phthalic acid Aniline salt | DTXSID8068599 | FT-0741527 | Aniline Phthalate | ANILINE HYDROGEN PHTHALATE | Phthalic acid, compound with aniline (1:1) | AKOS015903018 | P0284 | aniline;phthalic acid | LS-14282 | Phthalic Acid Monoaniline

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

EINECS 256-856-2 | Phthalic acid Aniline salt | DTXSID8068599 | FT-0741527 | Aniline Phthalate | ANILINE HYDROGEN PHTHALATE | Phthalic acid, compound with aniline (1:1) | AKOS015903018 | P0284 | aniline;phthalic acid | LS-14282 | Phthalic Acid Monoaniline

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488188461
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188461
• Canonical Smiles: C1=CC=C(C=C1)N.C1=CC=C(C(=C1)C(=O)O)C(=O)O
• IUPAC Name: aniline;phthalic acid
• InChIKey: QGPZXNSBZMHHSR-UHFFFAOYSA-N
• INCHI: 1S/C8H6O4.C6H7N/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-6-4-2-1-3-5-6/h1-4H,(H,9,10)(H,11,12);1-5H,7H2
• Isomeric SMILES: C1=CC=C(C=C1)N.C1=CC=C(C(=C1)C(=O)O)C(=O)O
• Molecular Weight: 259.26
• Reaxy-Rn: 3777765
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3777765&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Aniline and substituted anilines Dicarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzoic acid - Benzoyl - Aniline or substituted anilines - Dicarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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: Soluble in Methanol
• Melt Point(°C): 160 °C
• Molecular Weight: 259.260 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 259.084 Da
• Monoisotopic Mass: 259.084 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 223.000
• 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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