3-(trifluoromethyl)cyclohexanecarbaldehyde - ≥97% , CAS No.1461715-02-5

CAS: 1461715-02-5 Cat. No.: C629337 분자식: C₈H₁₁OF₃ 분자량: 180.17 EC 번호: 822-434-7 PubChem CID: 65917000

GRADE & PURITY ≥97%

Synonyms

CRBMZTUNGPEXLG-UHFFFAOYSA-N | EN300-135439 | PS-19103 | E88410 | 3-(trifluoromethyl)cyclohexanecarbaldehyde | 3-(trifluoromethyl)cyclohexane-1-carbaldehyde | MFCD20862545 | 1461715-02-5 | 3-(Trifluoromethyl)cyclohexanecarbaldehyde, AldrichCPR | AKOS015258

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

CRBMZTUNGPEXLG-UHFFFAOYSA-N | EN300-135439 | PS-19103 | E88410 | 3-(trifluoromethyl)cyclohexanecarbaldehyde | 3-(trifluoromethyl)cyclohexane-1-carbaldehyde | MFCD20862545 | 1461715-02-5 | 3-(Trifluoromethyl)cyclohexanecarbaldehyde, AldrichCPR | AKOS015258

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• 정식 스마일: C1CC(CC(C1)C(F)(F)F)C=O
• IUPAC Name: 3-(trifluoromethyl)cyclohexane-1-carbaldehyde
• InChIKey: CRBMZTUNGPEXLG-UHFFFAOYSA-N
• INCHI: 1S/C8H11F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h5-7H,1-4H2
• 이성체 SMILES: C1CC(CC(C1)C(F)(F)F)C=O
• 대체 CAS: 1461715-02-5
• PubChem CID: 65917000
• 분자량: 180.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • 분류 Organofluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• 분류: Organofluorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organofluorides
• Alternative Parents: Organic oxides Hydrocarbon derivatives Alkyl fluorides Aldehydes
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Carbonyl group - Alkyl halide - Alkyl fluoride - Aldehyde - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as organofluorides. These are compounds containing a chemical bond between a carbon atom and a fluorine atom.
• 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: 180.170 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 180.076 Da
• Monoisotopic Mass: 180.076 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 164.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1