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(S)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile - ≥98%, high purity , CAS No.488787-59-3

COA

Grade & Purity:

≥98%

Cas Number: 488787-59-3
Molecular Weight: 342.42
PubChem CID: 7472057

In stock

Item Number

H710248

Grouped product items
SKU	Size	Availability	Price	Qty
H710248-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$111.90
H710248-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$222.90

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	Phenylbutylamines Benzyl alcohols Benzonitriles Fluorobenzenes Aralkylamines Aryl fluorides Tertiary alcohols Trialkylamines Nitriles Primary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Phenylbutylamine - Benzonitrile - Benzyl alcohol - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Nitrile - Carbonitrile - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Primary alcohol - 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
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

Names and Identifiers

IUPAC Name	4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
INCHI	InChI=1S/C20H23FN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-9,12,24-25H,3,10-11,14H2,1-2H3/t20-/m0/s1
InChIKey	GNULRNVWXYXBQY-FQEVSTJZSA-N
Smiles	CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O
Isomeric SMILES	CN(C)CCC[C@](C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O
PubChem CID	7472057
Molecular Weight	342.42

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	342.400 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	342.174 Da
Monoisotopic Mass	342.174 Da
Topological Polar Surface Area	67.500 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	456.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

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