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

CAS: 31027-31-3 Cat. No.: I103626 Peso molecular: 161.2 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504756219
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756219
• Sonrisas canónicas: 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
• Isómeros SMILES: CC(C)C1=CC=C(C=C1)N=C=O
• WGK Alemania: 3
• Número ONU: 3390
• Grupo de embalaje: I
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Índice de refracción: 1.52
• Punto de inflamación (°F): 90°C
• Punto de inflamación (°C): 90°C
• Punto de ebullición (°C): 85°C/4mmHg
• Peso molecular: 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