Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Trifluoromethylbenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Trifluoromethylbenzenes
Alternative Parents	Benzyl alcohols Fluorobenzenes Aryl fluorides Primary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Benzyl alcohol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organofluoride - Organohalogen compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Alkyl fluoride - Alcohol - Alkyl halide - Organooxygen compound - Primary alcohol - 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
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

3D Structure

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

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

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
G1516069	Certificate of Analysis	Mar 07, 2023	F122824
G2314092	Certificate of Analysis	Mar 07, 2023	F122824

Chemical and Physical Properties

Refractive Index	1.448
Boil Point(°C)	80-82°C/3mmHg
Molecular Weight	194.130 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	194.035 Da
Monoisotopic Mass	194.035 Da
Topological Polar Surface Area	20.200 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	168.000
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	1

Solution Calculators

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Reviews

Pubchem Sid	488190499
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488190499
Canonical Smiles	C1=C(C=C(C=C1C(F)(F)F)F)CO
IUPAC Name	[3-fluoro-5-(trifluoromethyl)phenyl]methanol
InChIKey	LTWAIZVPDMHGOE-UHFFFAOYSA-N
INCHI	1S/C8H6F4O/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3,13H,4H2
Isomeric SMILES	C1=C(C=C(C=C1C(F)(F)F)F)CO
Molecular Weight	194.13
Reaxy-Rn	27450116
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27450116&ln=

3-Fluoro-5-(trifluoromethyl)benzyl alcohol - ≥97% , CAS No.184970-29-4

Specifications