3,3'-Dichloro-4,4'-diisocyanatobiphenyl - ≥95%(HPLC) , CAS No.5331-87-3

CAS: 5331-87-3 Cat. No.: D155476 Molecular Weight: 305.11 EC Number: 679-749-6

GRADE & PURITY ≥95%(HPLC)

Synonyms

3,3'-Dichloro-4,4'-diisocyanatobiphenyl | DTXSID20277434 | A829508 | D89879 | 3,3'-Dichlorobiphenyl-4,4'-diyl Diisocyanate | 2-chloro-4-(3-chloro-4-isocyanatophenyl)-1-isocyanatobenzene | 3,3'-Dichloro-4,4'-diisocyanatobiphenyl, >/=95% | 3,3'-Dichloro-4,4

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3, 3'-Dichloro-4, 4'-diisocyanatobiphenyl | DTXSID20277434 | A829508 | D89879 | 3, 3'-Dichlorobiphenyl-4, 4'-diyl Diisocyanate | 2-chloro-4-(3-chloro-4-isocyanatophenyl)-1-isocyanatobenzene | 3, 3'-Dichloro-4, 4'-diisocyanatobiphenyl, >/=95% | 3, 3'-Dichloro-4, 4

Specifications & Purity

≥95%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C2=CC(=C(C=C2)N=C=O)Cl)Cl)N=C=O
• IUPAC Name: 2-chloro-4-(3-chloro-4-isocyanatophenyl)-1-isocyanatobenzene
• InChIKey: JITXMLLVGWGFGV-UHFFFAOYSA-N
• INCHI: 1S/C14H6Cl2N2O2/c15-11-5-9(1-3-13(11)17-7-19)10-2-4-14(18-8-20)12(16)6-10/h1-6H
• Isomeric SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N=C=O)Cl)Cl)N=C=O
• Molecular Weight: 305.11
• Reaxy-Rn: 3383276
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3383276&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Benzidines
          • Level6 3,3'-disubstituted benzidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Benzidines
• Direct Parent: 3,3'-disubstituted benzidines
• Alternative Parents: Polychlorinated biphenyls Chlorobenzenes 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: 3,3'-disubstituted benzidine - Polychlorinated biphenyl - Chlorinated biphenyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
• 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

Chemical and Physical Properties

• Solubility: Slightly soluble in Toluene
• Sensitivity: Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 168 °C
• Molecular Weight: 305.100 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 303.981 Da
• Monoisotopic Mass: 303.981 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 393.000
• 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