2-[4-[4-(cyanomethyl)phenyl]phenyl]acetonitrile - ≥98% , CAS No.7255-83-6

CAS: 7255-83-6 Cat. No.: B304482 Molecular Weight: 232.28

GRADE & PURITY ≥98%

Synonyms

2-[4-[4-(cyanomethyl)phenyl]phenyl]acetonitrile | 2,2'-([1,1'-Biphenyl]-4,4'-diyl)diacetonitrile | NSC74108 | NSC-74108 | AS-58994 | 2-[4'-(cyanomethyl)-[1,1'-biphenyl]-4-yl]acetonitrile | AKOS037645239 | YSZC051 | (4'-Cyanomethyl-biphenyl-4-yl)-acetonitr

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-[4-[4-(cyanomethyl)phenyl]phenyl]acetonitrile | 2, 2'-([1, 1'-Biphenyl]-4, 4'-diyl)diacetonitrile | NSC74108 | NSC-74108 | AS-58994 | 2-[4'-(cyanomethyl)-[1, 1'-biphenyl]-4-yl]acetonitrile | AKOS037645239 | YSZC051 | (4'-Cyanomethyl-biphenyl-4-yl)-acetonitr

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758120
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758120
• Canonical Smiles: C1=CC(=CC=C1CC#N)C2=CC=C(C=C2)CC#N
• IUPAC Name: 2-[4-[4-(cyanomethyl)phenyl]phenyl]acetonitrile
• InChIKey: GICPRLWIFVXEPU-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2/c17-11-9-13-1-5-15(6-2-13)16-7-3-14(4-8-16)10-12-18/h1-8H,9-10H2
• Isomeric SMILES: C1=CC(=CC=C1CC#N)C2=CC=C(C=C2)CC#N
• Molecular Weight: 232.28
• Reaxy-Rn: 2103233
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2103233&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzyl cyanides Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzyl-cyanide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

• Flash Point(°C): 216.9℃
• Boil Point(°C): 444.2℃ at 760 mmHg
• Molecular Weight: 232.280 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 232.1 Da
• Monoisotopic Mass: 232.1 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 304.000
• 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