Benzyl Isocyanide - ≥96%(GC) , CAS No.10340-91-7

CAS: 10340-91-7 Cat. No.: B153177 Molecular Weight: 117.15 Beilstein Registry Number: 12(4)2219 EC Number: 233-738-9

GRADE & PURITY ≥96%(GC)

Synonyms

BenzylIsocyanide | benzylisonitrile | benzylisonit-rile | FT-0636686 | NS-01021 | Benzyl isocyanide | A934910 | DTXSID50145819 | B2185 | 1-(isocyanomethyl)benzene | EN300-257838 | (isocyanomethyl)benzene | A18033 | triphenyl(prop-2-enyl)phosphanium;bromid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BenzylIsocyanide | benzylisonitrile | benzylisonit-rile | FT-0636686 | NS-01021 | Benzyl isocyanide | A934910 | DTXSID50145819 | B2185 | 1-(isocyanomethyl)benzene | EN300-257838 | (isocyanomethyl)benzene | A18033 | triphenyl(prop-2-enyl)phosphanium;bromid

Specifications & Purity

≥96%(GC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504755614
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755614
• Canonical Smiles: [C-]#[N+]CC1=CC=CC=C1
• IUPAC Name: isocyanomethylbenzene
• InChIKey: RIWNFZUWWRVGEU-UHFFFAOYSA-N
• INCHI: 1S/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2
• Isomeric SMILES: [C-]#[N+]CC1=CC=CC=C1
• WGK Germany: 3
• Molecular Weight: 117.15
• Beilstein: 12(4)2219
• Reaxy-Rn: 2079483
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2079483&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organic isocyanides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organic isocyanide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: Air Sensitive,Heat Sensitive
• Refractive Index: 1.52
• Flash Point(°F): 174.2 °F
• Flash Point(°C): 79°C(lit.)
• Boil Point(°C): 106°C/75mmHg(lit.)
• Molecular Weight: 117.150 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 117.058 Da
• Monoisotopic Mass: 117.058 Da
• Topological Polar Surface Area: 4.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 114.000
• 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