2,5-ジクロロフェニルイソシアネート - ≥97%以上(GC) , CAS No.5392-82-5

CAS: 5392-82-5 Cat. No.: D155975 分子式: C₇H₃Cl₂NO 分子量: 188.01 Beilstein Registry Number: 12(3)1400 EC番号: 226-396-7

グレード＆純度 ≥97%(GC)

Synonyms

ベンゼン,1,4-ジクロロ-2-イソシアナト-｜NSC6302｜FT-0635623｜InChI=1/C7H3Cl2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3｜イソシアン酸、5-ジクロロフェニルエステル｜NSC6302｜SCHEMBL785906｜ベンゼン,4-ジクロロ-2-イソシアナト-｜(S)-(-)-2-OXO-1,5-IMIDAZOLIDI

Storage

2-8℃で保管、アルゴン充填

Shipped In

濡れた氷

仕様

同義語

ベンゼン,1,4-ジクロロ-2-イソシアナト-｜NSC6302｜FT-0635623｜InChI=1/C7H3Cl2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3｜イソシアン酸、5-ジクロロフェニルエステル｜NSC6302｜SCHEMBL785906｜ベンゼン,4-ジクロロ-2-イソシアナト-｜(S)-(-)-2-OXO-1,5-IMIDAZOLIDI

仕様と純度

≥97%以上(GC)

保管条件

2-8℃で保管、アルゴン充填

入荷

濡れた氷

純度

≥97%(GC)

名前と識別子

カノニカル・スマイル

C1=CC(=C(C=C1Cl)N=C=O)Cl

IUPAC Name

1,4-dichloro-2-isocyanatobenzene

InChIKey

PEQMJVGRHNZPAM-UHFFFAOYSA-N

INCHI

1S/C7H3Cl2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H

異性体SMILES

C1=CC(=C(C=C1Cl)N=C=O)Cl

分子量

188.01

Beilstein

12(3)1400

Reaxy-Rn

388960

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=388960&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,4-dichlorobenzene - Aryl chloride - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

化学的性質と物理的性質

• 感度: Moisture Sensitive,Heat Sensitive
• 沸点（°C）: 126 °C
• 融点（°C）: 24 °C
• 分子量: 188.010 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 186.959 Da
• Monoisotopic Mass: 186.959 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 179.000
• 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

よくある質問

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5392-82-5, the molecular formula is C7H3Cl2NO, and the molecular weight is 188.01 g/mol. InChIKey PEQMJVGRHNZPAM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.