1-(3-Fluorophenyl)cyclohexanecarboxylic acid - ≥95% , CAS No.214262-98-3

CAS: 214262-98-3 Cat. No.: F300571 分子式: C₁₃H₁₅FO₂ 分子量: 222.26 EC番号: 157-152-7

GRADE & PURITY ≥95%

Synonyms

SCHEMBL435932 | Z228588650 | 1-(3-Fluorophenyl)cyclohexanecarboxylic acid, AldrichCPR | 1-(3-FLUOROPHENYL)CYCLOHEXANECARBOXYLIC ACID | NCGC00336803-01 | AB90644 | J-503146 | AKOS000345195 | DTXSID80352938 | 1-(3-fluorophenyl)cyclohexane-1-carboxylic Acid

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

SCHEMBL435932 | Z228588650 | 1-(3-Fluorophenyl)cyclohexanecarboxylic acid, AldrichCPR | 1-(3-FLUOROPHENYL)CYCLOHEXANECARBOXYLIC ACID | NCGC00336803-01 | AB90644 | J-503146 | AKOS000345195 | DTXSID80352938 | 1-(3-fluorophenyl)cyclohexane-1-carboxylic Acid

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

カノニカル・スマイル

C1CCC(CC1)(C2=CC(=CC=C2)F)C(=O)O

IUPAC Name

1-(3-fluorophenyl)cyclohexane-1-carboxylic acid

InChIKey

RIQOIHJORXEGFT-UHFFFAOYSA-N

INCHI

1S/C13H15FO2/c14-11-6-4-5-10(9-11)13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16)

異性体SMILES

C1CCC(CC1)(C2=CC(=CC=C2)F)C(=O)O

分子量

222.26

Reaxy-Rn

18695973

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18695973&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms 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

化学的性質と物理的性質

• 分子量: 222.250 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 222.106 Da
• Monoisotopic Mass: 222.106 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• 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