2-Chloronaphthalene - ≥98% , CAS No.91-58-7

CAS: 91-58-7 Cat. No.: C304963 Molecular Weight: 162.62 EC Number: 202-079-9

GRADE & PURITY ≥98%

Synonyms

Q18923298 | RCRA waste no. U047 | Halowax | CCRIS 5995 | 2-Chloronaphthalene 10 microg/mL in Acetonitrile | DTXSID8023971 | GS-6188 | AMY4142 | 2-CHLORONAPHTHALENE [MI] | PCN 2 | RCRA WASTE NUMBER-U047 | 49O81U3ITI | SCHEMBL152521 | AC-13048 | Z1255485910

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

Q18923298 | RCRA waste no. U047 | Halowax | CCRIS 5995 | 2-Chloronaphthalene 10 microg/mL in Acetonitrile | DTXSID8023971 | GS-6188 | AMY4142 | 2-CHLORONAPHTHALENE [MI] | PCN 2 | RCRA WASTE NUMBER-U047 | 49O81U3ITI | SCHEMBL152521 | AC-13048 | Z1255485910

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751237
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751237
• Canonical Smiles: C1=CC=C2C=C(C=CC2=C1)Cl
• IUPAC Name: 2-chloronaphthalene
• InChIKey: CGYGETOMCSJHJU-UHFFFAOYSA-N
• INCHI: 1S/C10H7Cl/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
• Isomeric SMILES: C1=CC=C2C=C(C=CC2=C1)Cl
• Molecular Weight: 162.62
• Reaxy-Rn: 1905950
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905950&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)

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

• Solubility: Soluble in benzene, alcohol, chloroform, ether, insoluble in water
• Boil Point(°C): 256 °C
• Melt Point(°C): 57.0 - 61.0 °C
• Molecular Weight: 162.610 g/mol
• XLogP3: 4.100
• 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. Qiyao Guo, Jialong Duan, Junshuai Zhang, Qiaoyu Zhang, Yanyan Duan, Xiya Yang, Benlin He, Yuanyuan Zhao, Qunwei Tang.  (2022)  Universal Dynamic Liquid Interface for Healing Perovskite Solar Cells.  ADVANCED MATERIALS,  34  (26): (2202301).  [PMID:35460143] [10.1002/adma.202202301]