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3-Chloro-4-fluorobenzotrifluoride

3-Chloro-4-fluorobenzotrifluoride - CAS 78068-85-6

Catalog:	BB036108
Product Name:	3-Chloro-4-fluorobenzotrifluoride
CAS:	78068-85-6
Synonyms:	2-chloro-1-fluoro-4-(trifluoromethyl)benzene; 2-chloro-1-fluoro-4-(trifluoromethyl)benzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-chloro-1-fluoro-4-(trifluoromethyl)benzene
Description:	3-Chloro-4-fluorobenzotrifluoride acts as a reagent in the synthesis of β-substituted 3-(4-aryloxyaryl)propanoic acid as GPR40 agonists.
Molecular Weight:	198.55
Molecular Formula:	C7H3ClF4
Canonical SMILES:	C1=CC(=C(C=C1C(F)(F)F)Cl)F
InChI:	InChI=1S/C7H3ClF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
InChI Key:	BKHVEYHSOXVAOP-UHFFFAOYSA-N
Boiling Point:	136.8 °C at 760 mmHg
Density:	1.49 g/cm³
Appearance:	Colorless clear liquid
MDL:	MFCD00042207
LogP:	3.49790

Publication Number	Title	Priority Date
CN-212915629-U	Reaction device for 3-chloro-4-fluorobenzotrifluoride	20200601
US-2021188789-A1	Isoxazoline derivatives	20191218
WO-2021127188-A1	Isoxazoline derivatives as pesticides	20191218
US-2020347009-A1	Bicyclic compounds	20190416
WO-2020214734-A1	Bicyclic compounds	20190416

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Related Functional Groups

Halides

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GHS Hazard Statement:	H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	156
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	197.9859404
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	197.9859404
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5