2,6-Diisopropylphenyl isocyanate - ≥98% , CAS No.28178-42-9

CAS: 28178-42-9 Cat. No.: D103629 Molecular Weight: 203.28 Beilstein Registry Number: 2645721 EC Number: 248-885-4

GRADE & PURITY ≥98%

Synonyms

2,6-Bis(isopropyl)phenyl isocyanate | 2,6-diisopropylphenylisocynate | Benzene, 1,3-bis(1-methylethyl)-2-isocyanato- | AKOS015889872 | W-107065 | 2-Pyridinemethanol, 6-bromo- | 2,6-DIISOPROPYLPHENYLISOCYANATE | 2,6-diisopropyl-phenylisocyanate | 2,6-Diiso

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 6-Bis(isopropyl)phenyl isocyanate | 2, 6-diisopropylphenylisocynate | Benzene, 1, 3-bis(1-methylethyl)-2-isocyanato- | AKOS015889872 | W-107065 | 2-Pyridinemethanol, 6-bromo- | 2, 6-DIISOPROPYLPHENYLISOCYANATE | 2, 6-diisopropyl-phenylisocyanate | 2, 6-Diiso

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C1=C(C(=CC=C1)C(C)C)N=C=O
• IUPAC Name: 2-isocyanato-1,3-di(propan-2-yl)benzene
• InChIKey: FEUFNKALUGDEMQ-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3
• Isomeric SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)N=C=O
• WGK Germany: 2
• RTECS: CY8545000
• UN Number: 3382
• Molecular Weight: 203.28
• Beilstein: 2645721
• Reaxy-Rn: 2645721
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2645721&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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

Associated Targets(non-human)

Xenopus laevis (337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.519
• Flash Point(°F): 224.6 °F
• Flash Point(°C): 107 °C
• Boil Point(°C): 117°C/10mmHg
• Molecular Weight: 203.280 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 203.131 Da
• Monoisotopic Mass: 203.131 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• 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