4-Isopropylphenyl isocyanate - ≥98% , CAS No.31027-31-3

CAS: 31027-31-3 Cat. No.: I103626 Molecular Weight: 161.2 EC Number: 250-439-9

GRADE & PURITY ≥98%

Synonyms

4(1-methylethyl)phenylisocyanate | 4-Isopropylphenyl isocyanate | DTXSID40184999 | 1-Isocyanato-4-isopropyl-benzene;4-Isopropylphenyl isocyanate | 1-isocyanato-4-propan-2-ylbenzene | EN300-147124 | 1-isocyanato-4-(propan-2-yl)benzene | 4-Isopropylphenyl i

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4(1-methylethyl)phenylisocyanate | 4-Isopropylphenyl isocyanate | DTXSID40184999 | 1-Isocyanato-4-isopropyl-benzene;4-Isopropylphenyl isocyanate | 1-isocyanato-4-propan-2-ylbenzene | EN300-147124 | 1-isocyanato-4-(propan-2-yl)benzene | 4-Isopropylphenyl i

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756219
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756219
• Canonical Smiles: CC(C)C1=CC=C(C=C1)N=C=O
• IUPAC Name: 1-isocyanato-4-propan-2-ylbenzene
• InChIKey: PJVRNNRZWASOIT-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)N=C=O
• WGK Germany: 3
• UN Number: 3390
• Packing Group: I
• Molecular Weight: 161.2
• Reaxy-Rn: 2936403
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2936403&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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.52
• Flash Point(°F): 90°C
• Flash Point(°C): 90°C
• Boil Point(°C): 85°C/4mmHg
• Molecular Weight: 161.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 161.084 Da
• Monoisotopic Mass: 161.084 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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