3-Acetoxy-2-naphthanilide - ≥99% , CAS No.1163-67-3

CAS: 1163-67-3 Cat. No.: A151409 Molecular Weight: 305.33 Beilstein Registry Number: 12506 EC Number: 214-608-0

GRADE & PURITY ≥99%

Synonyms

2-Acetoxy-3-naphthoic Acid Anilide | 3-Acetoxy-2-naphthanilide | 3-(Anilinocarbonyl)-2-naphthyl acetate # | InChI=1/C19H15NO3/c1-13(21)23-18-12-15-8-6-5-7-14(15)11-17(18)19(22)20-16-9-3-2-4-10-16/h2-12H,1H3,(H,20,22) | Naphthol aS acetate | (R)-3-((4Z,7Z,

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

2-Acetoxy-3-naphthoic Acid Anilide | 3-Acetoxy-2-naphthanilide | 3-(Anilinocarbonyl)-2-naphthyl acetate # | InChI=1/C19H15NO3/c1-13(21)23-18-12-15-8-6-5-7-14(15)11-17(18)19(22)20-16-9-3-2-4-10-16/h2-12H, 1H3, (H, 20, 22) | Naphthol aS acetate | (R)-3-((4Z, 7Z,

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504756300
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756300
• Canonical Smiles: CC(=O)OC1=CC2=CC=CC=C2C=C1C(=O)NC3=CC=CC=C3
• IUPAC Name: [3-(phenylcarbamoyl)naphthalen-2-yl] acetate
• InChIKey: CVJGNNYDVQYHEO-UHFFFAOYSA-N
• INCHI: 1S/C19H15NO3/c1-13(21)23-18-12-15-8-6-5-7-14(15)11-17(18)19(22)20-16-9-3-2-4-10-16/h2-12H,1H3,(H,20,22)
• Isomeric SMILES: CC(=O)OC1=CC2=CC=CC=C2C=C1C(=O)NC3=CC=CC=C3
• Molecular Weight: 305.33
• Beilstein: 12506
• Reaxy-Rn: 2815364
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2815364&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives
        • Level5 Naphthalenecarboxamides
          • Level6 Naphthalene-2-carboxanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Naphthalenecarboxamides
• Direct Parent: Naphthalene-2-carboxanilides
• Alternative Parents: Aromatic anilides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene-2-carboxanilide - Aromatic anilide - Monocyclic benzene moiety - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalene-2-carboxanilides. These are naphthalene-2-carboxamides, where the carboxamide group is substituted with an aniline.
• 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 sensitive
• Melt Point(°C): 160 °C
• Molecular Weight: 305.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 305.105 Da
• Monoisotopic Mass: 305.105 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 430.000
• 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