3,4-Dichlorophenyl isocyanate - ≥97% , CAS No.102-36-3

CAS: 102-36-3 Cat. No.: D102133 分子式: Cl₂C₆H₃NCO 分子量: 188.01 Beilstein Registry Number: 608325 EC番号: 203-026-2

GRADE & PURITY ≥97%

Synonyms

DTXSID9033008 | Isocyanic Acid 3,4-Dichlorophenyl Ester | Tox21_200085 | 3.4-dichlorophenyl-isocyanate | Benzene, 1,2-dichloro-4-isocyanato- | BRN 0608325 | I0092 | 1,2-Dichloro-4-isocyanatobenzene # | BBL027368 | NCGC00090976-01 | 3,4-Dichlorphenyl isocy

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

同義語

DTXSID9033008 | Isocyanic Acid 3,4-Dichlorophenyl Ester | Tox21_200085 | 3.4-dichlorophenyl-isocyanate | Benzene, 1,2-dichloro-4-isocyanato- | BRN 0608325 | I0092 | 1,2-Dichloro-4-isocyanatobenzene # | BBL027368 | NCGC00090976-01 | 3,4-Dichlorphenyl isocy

仕様と純度

≥97%

保管条件

Store at 2-8°C

入荷

Wet ice,FedEx DG Service

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

• パブケム・シド: 508808647
• カノニカル・スマイル: C1=CC(=C(C=C1N=C=O)Cl)Cl
• IUPAC Name: 1,2-dichloro-4-isocyanatobenzene
• InChIKey: MFUVCHZWGSJKEQ-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• 異性体SMILES: C1=CC(=C(C=C1N=C=O)Cl)Cl
• WGKドイツ: 2
• RTECS: NQ8760000
• UN番号: 2250
• 包装グループ: II
• 分子量: 188.01
• Beilstein: 608325
• Reaxy-Rn: 608325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608325&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: 1,2-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

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in most organic solvents.
• 感度: Moisture sensitive.
• 引火点（°F）: 253.4 °F
• 引火点（°C）: 123 °C
• 沸点（°C）: 118-120°C/18mmHg
• 融点（°C）: 41-43°C
• 分子量: 188.010 g/mol
• XLogP3: 4.200
• 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

参考文献

1. Xi Chen, Lijiaqi Zhang, Min Wu, Yong Huang.  (2022)  Preparing Hydrophobic Cellulose Nanofibers-SiO2 Films and Coating by One-Step Mechanochemical Method.  Polymers,  14  (20): (4413).  [PMID:36297992] [10.3390/polym14204413]