3,5-Dichlorophenyl isothiocyanate - ≥98% , CAS No.6590-93-8

CAS: 6590-93-8 Cat. No.: D140571 Summenformel: C₇H₃Cl₂NS Molekulargewicht: 204.08 Beilstein Registry Number: 879282 EG-Nummer: 625-608-9

GRADE & PURITY ≥98%

Synonyms

3,5-Dichlorophenyl isothiocyanate|6590-93-8|1,3-Dichloro-5-isothiocyanatobenzene|MFCD00041072|Benzene, 1,3-dichloro-5-isothiocyanato-|1,3-Dichloro-5-isothiocyanato-benzene|Benzene,1,3-dichloro-5-isothiocyanato-|SCHEMBL1457225|3,5-dichloroisothiocyanatoben

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

3,5-Dichlorophenyl isothiocyanate | 6590-93-8 | 1,3-Dichloro-5-isothiocyanatobenzene | MFCD00041072 | Benzene, 1,3-dichloro-5-isothiocyanato- | 1,3-Dichloro-5-isothiocyanato-benzene | Benzene,1,3-dichloro-5-isothiocyanato- | SCHEMBL1457225 | 3,5-dichloroisothiocyanatoben

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504757172
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757172
• Kanonisches Lächeln: C1=C(C=C(C=C1Cl)Cl)N=C=S
• IUPAC Name: 1,3-dichloro-5-isothiocyanatobenzene
• InChIKey: JLEMKZDHFGCHLO-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
• Isomere SMILES: C1=C(C=C(C=C1Cl)Cl)N=C=S
• WGK Deutschland: 3
• Molekulargewicht: 204.08
• Beilstein: 879282
• Reaxy-Rn: 879282
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=879282&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Ebene5 Chlorobenzenes
          • Ebene6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture Sensitive
• Flammpunkt (°F): >230°F
• Flammpunkt (°C): >110℃
• Siedepunkt (°C): 137-138℃/9mmHg
• Schmelzpunkt (°C): 44-48℃
• Molekulargewicht: 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: 169.000
• 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