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1-Fluoro-3-(trifluoromethoxy)benzene

1-Fluoro-3-(trifluoromethoxy)benzene - CAS 1077-01-6

Catalog:	BB002123
Product Name:	1-Fluoro-3-(trifluoromethoxy)benzene
CAS:	1077-01-6
Synonyms:	1-fluoro-3-(trifluoromethoxy)benzene; 1-fluoro-3-(trifluoromethoxy)benzene

Technical Data

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Computed Properties

IUPAC Name:	1-fluoro-3-(trifluoromethoxy)benzene
Description:	1-Fluoro-3-(trifluoromethoxy)benzene (CAS# 1077-01-6) is a useful research chemical.
Molecular Weight:	180.10
Molecular Formula:	C7H4F4O
Canonical SMILES:	C1=CC(=CC(=C1)F)OC(F)(F)F
InChI:	InChI=1S/C7H4F4O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
InChI Key:	AUKDFDQPJWJEDH-UHFFFAOYSA-N
Boiling Point:	96.4 °C at 760 mmHg
Density:	1.343 g/cm³
Appearance:	Colorless clear liquid
MDL:	MFCD00236323
LogP:	2.72430

Publication Number	Title	Priority Date
WO-2021104461-A1	Diazaindole derivative and use thereof as chk1 inhibitor	20191129
WO-2020140959-A1	6-oxo-1,6-dihydropyridazine derivative, preparation method therefor and medical use thereof	20190104
TW-202039443-A	6-oxo-1,6-dihydropyridazin derivative, a preparation method thereof and a medical use thereof	20190104
CN-112955436-A	6-oxo-1, 6-dihydropyridazine derivatives, preparation method and application thereof in medicines	20190104
KR-20210112336-A	6-oxo-1,6-dihydropyridazine derivatives, methods for their preparation, and medicinal uses thereof	20190104

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	145
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.01982740
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.01982740
Rotatable Bond Count:	1
Topological Polar Surface Area:	9.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2