Acetaminophen Dimer - ≥95% , CAS No.98966-14-4

CAS: 98966-14-4 Cat. No.: A353915 Molecular Weight: 300.31

GRADE & PURITY ≥95%

Synonyms

N,N'-(6,6'-Dihydroxy(1,1'-biphenyl)-3,3'-diyl)bisacetamide | Acetamide, N,N'-(6,6'-dihydroxy[1,1'-biphenyl]-3,3'-diyl)bis- | AcetaminophenDimer-d6 | n,n'-(6,6'-dihydroxybiphenyl-3,3'-diyl)diacetamide | UNII-3UMW7AU2LD | 3UMW7AU2LD | Acetamide, N,N'-(6,6'-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

N, N'-(6, 6'-Dihydroxy(1, 1'-biphenyl)-3, 3'-diyl)bisacetamide | Acetamide, N, N'-(6, 6'-dihydroxy[1, 1'-biphenyl]-3, 3'-diyl)bis- | AcetaminophenDimer-d6 | n, n'-(6, 6'-dihydroxybiphenyl-3, 3'-diyl)diacetamide | UNII-3UMW7AU2LD | 3UMW7AU2LD | Acetamide, N, N'-(6, 6'-

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488187807
• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)NC(=O)C)O
• IUPAC Name: N-[3-(5-acetamido-2-hydroxyphenyl)-4-hydroxyphenyl]acetamide
• InChIKey: PHJCCQZHFLRCAA-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O4/c1-9(19)17-11-3-5-15(21)13(7-11)14-8-12(18-10(2)20)4-6-16(14)22/h3-8,21-22H,1-2H3,(H,17,19)(H,18,20)
• Isomeric SMILES: CC(=O)NC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)NC(=O)C)O
• Molecular Weight: 300.31
• Reaxy-Rn: 2891215
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2891215&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Acetanilides N-acetylarylamines 1-hydroxy-2-unsubstituted benzenoids Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Acetanilide - Anilide - N-acetylarylamine - N-arylamide - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: DMSO (Slightly), Methanol (Slightly)；
• Melt Point(°C): 164-166° C
• Molecular Weight: 300.310 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 300.111 Da
• Monoisotopic Mass: 300.111 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 377.000
• 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: 1