4-(Dimethylamino)-4'-fluorobenzhydrol - ≥95% , CAS No.39768-80-4

CAS: 39768-80-4 Cat. No.: D1022009 Molecular Weight: 245.297 EC Number: 675-405-4 PubChem CID: 2758505

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)O
• IUPAC Name: [4-(dimethylamino)phenyl]-(4-fluorophenyl)methanol
• InChIKey: NMAXILUQHPHJSH-UHFFFAOYSA-N
• INCHI: 1S/C15H16FNO/c1-17(2)14-9-5-12(6-10-14)15(18)11-3-7-13(16)8-4-11/h3-10,15,18H,1-2H3
• Isomeric SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)O
• PubChem CID: 2758505
• Molecular Weight: 245.297

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Aryl fluorides Secondary alcohols Organopnictogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Tertiary amine - Secondary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Aromatic alcohol - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 245.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.122 Da
• Monoisotopic Mass: 245.122 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 243.000
• 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