1-Naphthaleneacetamide - analytical standard , CAS No.86-86-2

CAS: 86-86-2 Cat. No.: T114754 Molecular Weight: 185.22 Beilstein Registry Number: 1945547 EC Number: 201-704-2 PubChem CID: 6861

GRADE & PURITY Analytical standard

Synonyms

AKOS003421730 | alpha-Naphthylacetamide | 2-(naphthalen-1-yl)acetamide | a-Naphthaleneacetamide | XFNJVKMNNVCYEK-UHFFFAOYSA- | alpha-Naphthaleneacetic acid amide | C18533 | Tox21_200049 | .ALPHA.-NAA AMIDE | Amid kyseliny 1-naftyloctove | Naphthaleneaceta

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS003421730 | alpha-Naphthylacetamide | 2-(naphthalen-1-yl)acetamide | a-Naphthaleneacetamide | XFNJVKMNNVCYEK-UHFFFAOYSA- | alpha-Naphthaleneacetic acid amide | C18533 | Tox21_200049 | .ALPHA.-NAA AMIDE | Amid kyseliny 1-naftyloctove | Naphthaleneaceta

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2CC(=O)N
• IUPAC Name: 2-naphthalen-1-ylacetamide
• InChIKey: XFNJVKMNNVCYEK-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC=C2CC(=O)N
• WGK Germany: 3
• RTECS: QJ0590000
• PubChem CID: 6861
• Molecular Weight: 185.22
• Beilstein: 1945547
• Reaxy-Rn: 1945547

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Primary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: a small molecule

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

• Melt Point(°C): 180-185°C
• Molecular Weight: 185.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 185.084 Da
• Monoisotopic Mass: 185.084 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 214.000
• 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

References

1. Jiangping Cao, Lei Shi, Yifei Wang, Yiwei Liu, Baizhao Zeng, Faqiong Zhao.  (2023)  Novel ferrofluid based on water-based deep eutectic solvents: application in dispersive liquid-liquid microextraction of naphthalene-derived plant growth regulators in edible oil.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:38157818] [10.1016/j.jhazmat.2023.133234]

2. Nadeem Muhammad, Qamar Subhani, Fenglian Wang, Chaoyan Lou, Junwei Liu, Yan Zhu.  (2017)  Simultaneous determination of two plant growth regulators in ten food samples using ion chromatography combined with QuEChERS extraction method (IC-QuEChERS) and coupled with fluorescence detector.  FOOD CHEMISTRY,      [PMID:28958533] [10.1016/j.foodchem.2017.08.112]

3. Xiang-Dong Qing, Hai-Long Wu, Xi-Hua Zhang, Yong Li, Hui-Wen Gu, Ru-Qin Yu.  (2014)  A novel fourth-order calibration method based on alternating quinquelinear decomposition algorithm for processing high performance liquid chromatography–diode array detection– kinetic-pH data of naptalam hydrolysis.  ANALYTICA CHIMICA ACTA,      [PMID:25702270] [10.1016/j.aca.2014.12.037]

4. Tan Chao, Li Suxin, Song Jia, Zheng Xianfu, Zheng Hao, Xu Weichang, Wan Cui, Zhang Tan, Bian Qiang, Men Shuzhen.  (2024)  3,4-Dichlorophenylacetic acid acts as an auxin analog and induces beneficial effects in various crops.  Communications Biology,  7  (1): (1-14).  [PMID:38332111] [10.1038/s42003-024-05848-9]