2,5-Dimethylphenylacetonitrile - ≥98%(GC) , CAS No.16213-85-7

CAS: 16213-85-7 Cat. No.: D154979 Molecular Weight: 145.21 EC Number: 240-339-3

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 240-339-3 | UNII-ULT00P22MN | D4271 | 3-09-00-02486 (Beilstein Handbook Reference) | EN300-135875 | BRN 2084136 | MFCD00013816 | NSC85352 | NSC-85352 | 2,5-Xylylacetonitrile | W-107965 | (2,5-Dimethylphenyl)acetonitrile | DTXSID90167313 | A810342 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

EINECS 240-339-3 | UNII-ULT00P22MN | D4271 | 3-09-00-02486 (Beilstein Handbook Reference) | EN300-135875 | BRN 2084136 | MFCD00013816 | NSC85352 | NSC-85352 | 2, 5-Xylylacetonitrile | W-107965 | (2, 5-Dimethylphenyl)acetonitrile | DTXSID90167313 | A810342 |

Specifications & Purity

≥98%(GC)

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

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)C)CC#N
• IUPAC Name: 2-(2,5-dimethylphenyl)acetonitrile
• InChIKey: HCELORQTHSKCQL-UHFFFAOYSA-N
• INCHI: 1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C)CC#N
• Molecular Weight: 145.21
• Reaxy-Rn: 2084136
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2084136&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: p-Xylenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - P-xylene - Xylene - 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 benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
• 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
• Flash Point(°C): 119 °C
• Boil Point(°C): 79°C/0.3mmHg(lit.)
• Melt Point(°C): 30 °C
• Molecular Weight: 145.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 145.089 Da
• Monoisotopic Mass: 145.089 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 165.000
• 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