2-(2-Bromophenyl)-2-(morpholin-4-yl)acetonitrile - ≥98% , CAS No.1157273-16-9

CAS: 1157273-16-9 Cat. No.: B1243846 Molecular Weight: 281.14 EC Number: 113-090-2 PubChem CID: 43802955

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(C#N)C2=CC=CC=C2Br
• IUPAC Name: 2-(2-bromophenyl)-2-morpholin-4-ylacetonitrile
• InChIKey: JDBWNHVPBRFVGZ-UHFFFAOYSA-N
• INCHI: 1S/C12H13BrN2O/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-8H2
• PubChem CID: 43802955
• Molecular Weight: 281.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aralkylamines Morpholines Aryl bromides Trialkylamines Alpha-aminonitriles Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bromobenzene - Aralkylamine - Aryl bromide - Aryl halide - Morpholine - Oxazinane - Alpha-aminonitrile - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Cyanide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

• Molecular Weight: 281.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 280.021 Da
• Monoisotopic Mass: 280.021 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 269.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1