3-Cyanophenyl isocyanate - ≥97% , CAS No.16413-26-6

CAS: 16413-26-6 Cat. No.: C167741 Molecular Weight: 144.13 EC Number: 627-259-8

GRADE & PURITY ≥97%

Synonyms

AKOS005171746 | Benzonitrile, 3-isocyanato- | DTXSID60369842 | SY007918 | W-200154 | BP-10094 | EN300-36951 | GEO-00847 | 3-Cyanophenylisocyanate | FT-0615925 | 3-isocyanatobenzonitrile | 3-isocyanato-benzonitrile | BB 0253876 | M-CYANOPHENYL ISOCYANATE |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-Cyanophenyl isocyanate is an aromatic isocyanate.
3-Cyanophenyl isocyanate may be employed as starting reagent for the following syntheses:R/S-4-(3-chlorophenylaminocarbonylamino)-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran, 1-(3-cyanophenyl)-3-(2-methoxy-6-pentadecylbenzyl)urea.

Specifications

Synonyms

AKOS005171746 | Benzonitrile, 3-isocyanato- | DTXSID60369842 | SY007918 | W-200154 | BP-10094 | EN300-36951 | GEO-00847 | 3-Cyanophenylisocyanate | FT-0615925 | 3-isocyanatobenzonitrile | 3-isocyanato-benzonitrile | BB 0253876 | M-CYANOPHENYL ISOCYANATE |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760993
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760993
• Canonical Smiles: C1=CC(=CC(=C1)N=C=O)C#N
• IUPAC Name: 3-isocyanatobenzonitrile
• InChIKey: NZHPVPMRNASEQK-UHFFFAOYSA-N
• INCHI: 1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
• Isomeric SMILES: C1=CC(=CC(=C1)N=C=O)C#N
• WGK Germany: 3
• Molecular Weight: 144.13
• Reaxy-Rn: 3089117
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3089117&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - 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 benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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.
• Melt Point(°C): 51-54°C
• Molecular Weight: 144.130 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 144.032 Da
• Monoisotopic Mass: 144.032 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 221.000
• 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