6-(3-Fluorophenyl)-6-oxohexanenitrile , CAS No.898767-21-0

CAS: 898767-21-0 Cat. No.: F974917 분자식: C₁₂H₁₂FNO 분자량: 205.232 PubChem CID: 24723818

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

C1=CC(=CC(=C1)F)C(=O)CCCCC#N

IUPAC Name

6-(3-fluorophenyl)-6-oxohexanenitrile

InChIKey

MQZVCHPIZVFZJB-UHFFFAOYSA-N

INCHI

1S/C12H12FNO/c13-11-6-4-5-10(9-11)12(15)7-2-1-3-8-14/h4-6,9H,1-3,7H2

이성체 SMILES

C1=CC(=CC(=C1)F)C(=O)CCCCC#N

PubChem CID

24723818

분자량

205.232

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Nitriles Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Nitrile - Carbonitrile - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

화학 및 물리적 특성

• 분자량: 205.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 205.09 Da
• Monoisotopic Mass: 205.09 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 256.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 898767-21-0, the molecular formula is C12H12FNO, and the molecular weight is 205.232 g/mol. InChIKey MQZVCHPIZVFZJB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.