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1-[4-(Trifluoromethyl)phenyl]biguanide hydrochloride - 96%, high purity , CAS No.18960-29-7
Basic Description
Synonyms
18960-29-7 | 4-(TRIFLUOROMETHYL)PHENYLBIGUANIDE HYDROCHLORIDE | 1-(4-Trifluoromethyl)phenylbiguanide hydrochloride | 1-[4-(Trifluoromethyl)phenyl]biguanide hydrochloride | 1-(diaminomethylidene)-2-[4-(trifluoromethyl)phenyl]guanidine;hydrochloride | 1-[(4-Trifluoro
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Trifluoromethylbenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Biguanides Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Organofluorides Imines Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Trifluoromethylbenzene - Biguanide - Guanidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl fluoride - Hydrochloride - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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.
Names and Identifiers
Pubchem Sid
504762040
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504762040
IUPAC Name
1-(diaminomethylidene)-2-[4-(trifluoromethyl)phenyl]guanidine;hydrochloride
INCHI
InChI=1S/C9H10F3N5.ClH/c10-9(11,12)5-1-3-6(4-2-5)16-8(15)17-7(13)14;/h1-4H,(H6,13,14,15,16,17);1H
InChIKey
RTSKKAJVUWUZDF-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C(F)(F)F)N=C(N)N=C(N)N.Cl
Isomeric SMILES
C1=CC(=CC=C1C(F)(F)F)N=C(N)N=C(N)N.Cl
WGK Germany
3
PubChem CID
2779358
Molecular Weight
281.67
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive.
Molecular Weight
281.660 g/mol
XLogP3
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
281.066 Da
Monoisotopic Mass
281.066 Da
Topological Polar Surface Area
103.000 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
311.000
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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D2415161