cis-4-amino-1-(trifluoromethyl)cyclohexanol;hydrochloride - ≥97% , CAS No.2408962-48-9

CAS: 2408962-48-9 Cat. No.: C633006 Molecular Weight: 219.63 EC Number: 856-971-3

GRADE & PURITY ≥97%

Synonyms

trans-4-Amino-1-(trifluoromethyl)cyclohexanol hydrochloride | rac-(1r,4r)-4-amino-1-(trifluoromethyl)cyclohexan-1-ol hydrochloride | cis-4-Amino-1-(trifluoromethyl)cyclohexanol hydrochloride | cis-4-Amino-1-(trifluoromethyl)cyclohexanol HCl | Z4282601572

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

trans-4-Amino-1-(trifluoromethyl)cyclohexanol hydrochloride | rac-(1r, 4r)-4-amino-1-(trifluoromethyl)cyclohexan-1-ol hydrochloride | cis-4-Amino-1-(trifluoromethyl)cyclohexanol hydrochloride | cis-4-Amino-1-(trifluoromethyl)cyclohexanol HCl | Z4282601572

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(CCC1N)(C(F)(F)F)O.Cl
• IUPAC Name: 4-amino-1-(trifluoromethyl)cyclohexan-1-ol;hydrochloride
• InChIKey: HYHNUWFMAWKRDR-UHFFFAOYSA-N
• INCHI: 1S/C7H12F3NO.ClH/c8-7(9,10)6(12)3-1-5(11)2-4-6;/h5,12H,1-4,11H2;1H
• Isomeric SMILES: C1CC(CCC1N)(C(F)(F)F)O.Cl
• Alternate CAS: 2408962-48-9,2137056-98-3
• Molecular Weight: 219.63
• Reaxy-Rn: 40648667
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40648667&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Tertiary alcohols Cyclic alcohols and derivatives Organopnictogen compounds Organofluorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Tertiary alcohol - Cyclic alcohol - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane 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

Chemical and Physical Properties

• Molecular Weight: 219.630 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 219.064 Da
• Monoisotopic Mass: 219.064 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 161.000
• 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: 2

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