1-Chloronaphthalene - ≥96% , CAS No.90-13-1

CAS: 90-13-1 Cat. No.: C104850 Molecular Weight: 162.62 Beilstein Registry Number: 970836 EC Number: 201-967-3

GRADE & PURITY ≥96%

Synonyms

BASILEUM | 1-Naphthyl chloride | 1-Chlornaftalen [Czech] | AI3-00035 | alpha-Chloronaphthalene | 1-Chloronaphthalene 10 microg/mL in Isooctane | D89503 | 1-CHLORONAPHTHALENE | 1-Chloro-naphthalene | DTXSID2024791 | 1-Naphthalenyl chloride | .alpha.-Chloro

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

1-Chloronaphthalene (CN) improves the power conversion efficiency of bulk heterojunction solar cells. It forms 2:2 inclusion complex with β-cyclodextrin (β-CD), which is generated by the self-association of 1:1 β-CD-1CN inclusion complexes
1-Chloronaphthalene was used as solvent additive in the fabrication of fullerene based photovoltaic devices. It was also used in preparation of PVC based membranes of 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinatocobalt(II) for arsenite determination.

Specifications

Synonyms

BASILEUM | 1-Naphthyl chloride | 1-Chlornaftalen [Czech] | AI3-00035 | alpha-Chloronaphthalene | 1-Chloronaphthalene 10 microg/mL in Isooctane | D89503 | 1-CHLORONAPHTHALENE | 1-Chloro-naphthalene | DTXSID2024791 | 1-Naphthalenyl chloride | .alpha.-Chloro

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488180237
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180237
• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2Cl
• IUPAC Name: 1-chloronaphthalene
• InChIKey: JTPNRXUCIXHOKM-UHFFFAOYSA-N
• INCHI: 1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC=C2Cl
• WGK Germany: 3
• RTECS: QJ2100000
• UN Number: 3082(international)
• Packing Group: III
• Molecular Weight: 162.62
• Beilstein: 970836
• Reaxy-Rn: 970836
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=970836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Chloronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Chloronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloronaphthalenes
• Alternative Parents: Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Chloronaphthalene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom.
• 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

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.63321
• Flash Point(°F): 249.8 °F
• Flash Point(°C): 121℃
• Boil Point(°C): 259.3°C
• Melt Point(°C): -20 °C
• Molecular Weight: 162.610 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 162.024 Da
• Monoisotopic Mass: 162.024 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 133.000
• 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. Rong Hu, Zijie Xiao, Yurong Liu, Yongyao Su, Chaozhong Guo, Zhe Chen, Cuihong Liu, Wei Zhang.  (2023)  Photoelectric Conversion and Device Stability of PM6:PY-IT Solar Cells Based on a Water Solution-Processed MoO3 Hole Transport Layer.  ACS Applied Materials & Interfaces,      [PMID:37265035] [10.1021/acsami.3c04678]

2. Xinrui Wang, Yehong Han, Jiankun Cao, Hongyuan Yan.  (2022)  Headspace solid-phase-microextraction using a graphene aerogel for gas chromatography–tandem mass spectrometry quantification of polychlorinated naphthalenes in shrimp.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:35429869] [10.1016/j.chroma.2022.463012]

3. Zhou Xiu-Jie, Zhang Li-Shun, Song Wen-Fang, Huang Yan-Ping, Liu Zhao-Sheng.  (2018)  A polymer monolith incorporating stellate mesoporous silica nanospheres for use in capillary electrochromatography and solid phase microextraction of polycyclic aromatic hydrocarbons and organic small molecules.  MICROCHIMICA ACTA,  185  (9): (1-10).  [PMID:30178314] [10.1007/s00604-018-2964-6]

4. Li-Shun Zhang, Qing-Li Zhao, Xin-Xin Li, Xi-Xi Li, Yan-Ping Huang, Zhao-Sheng Liu.  (2016)  Green synthesis of mesoporous molecular sieve incorporated monoliths using room temperature ionic liquid and deep eutectic solvents.  TALANTA,      [PMID:27769462] [10.1016/j.talanta.2016.09.030]

5. Li-Shun Zhang, Pei-Yao Du, Wen Gu, Qing-Li Zhao, Yan-Ping Huang, Zhao-Sheng Liu.  (2016)  Monolithic column incorporated with lanthanide metal-organic framework for capillary electrochromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27432788] [10.1016/j.chroma.2016.07.015]

6. Ya-Li WANG, Li-Qin YOU, Yu-Wen MEI, Jian-Ping LIU, Li-Jun HE.  (2016)  Benzyl Functionalized Ionic Liquid as New Extraction Solvent of Dispersive Liquid-liquid Microextraction for Enrichment of Organophosphorus Pesticides and Aromatic Compounds.  CHINESE JOURNAL OF ANALYTICAL CHEMISTRY,      [PMID:] [10.1016/S1872-2040(16)60937-4]

7. Chengjiang Zhang, Gongke Li, Zhuomin Zhang.  (2015)  A hydrazone covalent organic polymer based micro-solid phase extraction for online analysis of trace Sudan dyes in food samples.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:26456513] [10.1016/j.chroma.2015.09.059]

8. Yan-Yan Fu, Cheng-Xiong Yang, Xiu-Ping Yan.  (2012)  Metal-organic framework MIL-100(Fe) as the stationary phase for both normal-phase and reverse-phase high performance liquid chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:23290359] [10.1016/j.chroma.2012.12.015]

9. Rui Lin, Hui Zhou, Xuee Xu, Xinhua Ouyang.  (2024)  Boosting the efficiency of organic solar cells based on a highly planar π-conjugated solid additive working as the sensitizer.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2024.104072]

10. He Shao, Yu Ji, Ruiheng Wang, Jing Liu, Yueqing Li, Benxin Liu, Wen Li, Yannan Xie, Linghai Xie, Johnny C. Ho, Wei Huang, Haifeng Ling.  (2024)  Optically enhanced organic phototransistors for adaptive image processing under complex light conditions.  Nano Energy,      [PMID:] [10.1016/j.nanoen.2024.110133]

11. Qiao Zheng, Zhaohuang Guo, Jinyong Zhuang, Ziqi Zhou, Jionghua Wu, Hui Deng, Caixia Zhang, Weihuang Wang, Shuying Cheng.  (2025)  18.18 % Efficiency of organic solar cells based on PM6:Y6 with Syringic acid modified ZnO.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2025.106557]

12. Miaoxuan Wu, Jingjie Su, Zihao Xia, Hansheng Chen, Jiang Zhou, Huawei Hu, Wenduo Chen, Chen Xie, Shenghua Liu.  (2025)  Tuning Solid Additive Side-Chain Length to Optimize Acceptor Stacking Morphology for Over 20% Efficiency in Organic Solar Cells†.  CHINESE JOURNAL OF CHEMISTRY,  44  (1): (119-128).  [PMID:] [10.1002/cjoc.70332]

13. Zuhao Li, Jingyong Liang, Mingzhi Chen, Haocheng Huang, Yuhan Zhang, Qinqi Ren, Dingwei Li, Tian Sun, Jiayi Pan, Yaping Li, Lingjiao Zhang, Hanming Li, Genghui Zhang, Xiaoci Liang, Jiahao Wu, Chuan Liu, Hang Zhou.  (2026)  Reconfigurable, Self-Adaptive Organic–Metal Oxide Hybrid Phototransistors for Highly Sensitive Photosensing and In-Sensor Image Preprocessing.  ACS Nano,      [PMID:41664404] [10.1021/acsnano.5c18429]

14. Li Huaitao, Feng Yuexia, Wu Jun, Lu Jian, Hua Xueting, Li Feng.  (2026)  The capture of 1-chloronaphthalene by poly (butyleneadipate-co-terephthalate) and polylactic acid in seawater.  CHEMICAL PAPERS,      [PMID:] [10.1007/s11696-026-04752-2]

15. Shuxin Li, Qiyuan Yang, Huiming Kang.  (2026)  Synthesis of Naphthalimide Polymer Acceptors and Application in Thick Film Polymer Solar Cells.  Solar RRL,  10  (8): (e70345).  [PMID:] [10.1002/solr.70345]