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1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-(propan-2-yl)benzene - 97%, high purity , CAS No.875551-28-3
Basic Description
Synonyms
875551-28-3 | 2'-(chloroMethyl)-4-fluoro-5-isopropyl-2-Methoxy-4'-(trifluoroMethyl)-1,1'-biphenyl | 2'-CHLOROMETHYL-4-FLUORO-5-ISOPROPYL-2-METHOXY-4'-TRIFLUOROMETHYLBIPHENYL | 1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-(propan-2-yl)benz
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Biphenyls and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Biphenyls and derivatives
Alternative Parents
Trifluoromethylbenzenes Phenylpropanes Cumenes Phenoxy compounds Methoxybenzenes Benzyl chlorides Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Biphenyl - Trifluoromethylbenzene - Phenylpropane - Cumene - Phenoxy compound - Anisole - Methoxybenzene - Benzyl halide - Benzyl chloride - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Ether - Organofluoride - Organooxygen compound - Alkyl chloride - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
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
IUPAC Name
1-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]-4-fluoro-2-methoxy-5-propan-2-ylbenzene
INCHI
InChI=1S/C18H17ClF4O/c1-10(2)14-7-15(17(24-3)8-16(14)20)13-5-4-12(18(21,22)23)6-11(13)9-19/h4-8,10H,9H2,1-3H3
InChIKey
MWZUUGNGGXWZKE-UHFFFAOYSA-N
Smiles
CC(C)C1=C(C=C(C(=C1)C2=C(C=C(C=C2)C(F)(F)F)CCl)OC)F
Isomeric SMILES
CC(C)C1=C(C=C(C(=C1)C2=C(C=C(C=C2)C(F)(F)F)CCl)OC)F
Molecular Weight
360.78
Reaxy-Rn
12796015
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12796015&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
360.800 g/mol
XLogP3
6.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
360.09 Da
Monoisotopic Mass
360.09 Da
Topological Polar Surface Area
9.200 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
401.000
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
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