4-Ethoxy-3-fluorobenzonitrile , CAS No.1156079-46-7

CAS: 1156079-46-7 Cat. No.: E1013338 분자식: C₉H₈NOF 분자량: 165.16 PubChem CID: 43657393

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CCOC1=C(C=C(C=C1)C#N)F
• IUPAC Name: 4-ethoxy-3-fluorobenzonitrile
• InChIKey: KLPLJKKEZVSCEJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8FNO/c1-2-12-9-4-3-7(6-11)5-8(9)10/h3-5H,2H2,1H3
• 이성체 SMILES: CCOC1=C(C=C(C=C1)C#N)F
• PubChem CID: 43657393
• 분자량: 165.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzonitriles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Nitriles Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Phenol ether - Phenoxy compound - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Ether - Carbonitrile - Nitrile - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with 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

화학 및 물리적 특성

• 분자량: 165.160 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.059 Da
• Monoisotopic Mass: 165.059 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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