2-Anilinocyclohexanone - ≥97% , CAS No.4504-43-2

CAS: 4504-43-2 Cat. No.: A479096 분자식: C₁₂H₁₅NO 분자량: 189.25

GRADE & PURITY ≥97%

Synonyms

2-(3-TRIFLUOROMETHYL-BENZOYL)-BENZOICACID | HMS1577C21 | MFCD00465146 | DTXSID70385134 | 2-phenylaminocyclohexanone | STK074470 | 2-Anilinocyclohexanone, AldrichCPR | 2-anilinocyclohexan-1-one | SCHEMBL10809352 | Oprea1_794055 | BS-38098 | Oprea1_365195 |

Storage

Room temperature

Specifications

동의어

2-(3-TRIFLUOROMETHYL-BENZOYL)-BENZOICACID | HMS1577C21 | MFCD00465146 | DTXSID70385134 | 2-phenylaminocyclohexanone | STK074470 | 2-Anilinocyclohexanone, AldrichCPR | 2-anilinocyclohexan-1-one | SCHEMBL10809352 | Oprea1_794055 | BS-38098 | Oprea1_365195 |

사양 및 순도

≥97%

보관 조건

Room temperature

순수함

≥97%

이름과 식별자

• 정식 스마일: C1CCC(=O)C(C1)NC2=CC=CC=C2
• IUPAC Name: 2-anilinocyclohexan-1-one
• InChIKey: AWMZFBYYIATTOW-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-3,6-7,11,13H,4-5,8-9H2
• 이성체 SMILES: C1CCC(=O)C(C1)NC2=CC=CC=C2
• 분자량: 189.25
• Reaxy-Rn: 2804315
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2804315&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 분류 Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Cyclic ketones Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Cyclic ketone - Ketone - Secondary amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl 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: 189.250 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 189.115 Da
• Monoisotopic Mass: 189.115 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 196.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 4504-43-2, the molecular formula is C12H15NO, and the molecular weight is 189.25 g/mol. InChIKey AWMZFBYYIATTOW-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.