2,4-Dichlorophenyl Isothiocyanate - ≥98%(GC) , CAS No.6590-96-1

CAS: 6590-96-1 Cat. No.: D154721 分子式: C₇H₃Cl₂NS 分子量: 204.07 EC番号: 229-527-6

GRADE & PURITY ≥98%(GC)

Synonyms

(3-Chloro-propyl)-methyl-carbamicacidtert-butylester | D4912 | DTXSID30216117 | Benzene, 2,4-dichloro-1-isothiocyanato- | 2,4-Dichlorophenyl isothiocyanate, 95% | FT-0762152 | AKOS002680234 | SCHEMBL1021797 | 2,4-Dichlorophenyl isothiocyanate | 2,4-Dichlo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

同義語

(3-Chloro-propyl)-methyl-carbamicacidtert-butylester | D4912 | DTXSID30216117 | Benzene, 2,4-dichloro-1-isothiocyanato- | 2,4-Dichlorophenyl isothiocyanate, 95% | FT-0762152 | AKOS002680234 | SCHEMBL1021797 | 2,4-Dichlorophenyl isothiocyanate | 2,4-Dichlo

仕様と純度

≥98%(GC)

保管条件

Argon charged,Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

• カノニカル・スマイル: C1=CC(=C(C=C1Cl)Cl)N=C=S
• IUPAC Name: 2,4-dichloro-1-isothiocyanatobenzene
• InChIKey: WVBNZZHGECFCSH-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• 異性体SMILES: C1=CC(=C(C=C1Cl)Cl)N=C=S
• 分子量: 204.07
• Reaxy-Rn: 777072
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=777072&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 Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl halide - Aryl chloride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen 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

• 溶解度: Soluble in Methanol
• 感度: Moisture sensitive
• 融点（°C）: 42 °C
• 分子量: 204.080 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 202.936 Da
• Monoisotopic Mass: 202.936 Da
• Topological Polar Surface Area: 44.500 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 under standard ambient conditions. No temperature-controlled packaging is required.

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

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature 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 6590-96-1, the molecular formula is C7H3Cl2NS, and the molecular weight is 204.07 g/mol. InChIKey WVBNZZHGECFCSH-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.