2-Bromo-3-fluorobenzotrifluoride - CAS 104540-42-3

Catalog:	BB001411
Product Name:	2-Bromo-3-fluorobenzotrifluoride
CAS:	104540-42-3
Synonyms:	2-bromo-1-fluoro-3-(trifluoromethyl)benzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-bromo-1-fluoro-3-(trifluoromethyl)benzene
Description:	2-Bromo-3-fluorobenzotrifluoride (CAS# 104540-42-3) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	243.00
Molecular Formula:	C7H3BrF4
Canonical SMILES:	C1=CC(=C(C(=C1)F)Br)C(F)(F)F
InChI:	InChI=1S/C7H3BrF4/c8-6-4(7(10,11)12)2-1-3-5(6)9/h1-3H
InChI Key:	UERAGXKMOXUWPC-UHFFFAOYSA-N
Boiling Point:	167 °C
Density:	1.741 g/cm³
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00061243
LogP:	3.60700

Publication Number	Title	Priority Date
WO-2020079654-A1	Disubstituted dl aryloxybenzoh eterodi azole compounds	20181019
CN-113166138-A	Disubstituted diaryloxybenzoheterodiazole compounds	20181019
EP-3867333-A1	Disubstituted dl aryloxybenzoh eterodi azole compounds	20181019
WO-2019244049-A1	Cyanotriazole compounds and uses thereof	20180619
AU-2019291490-A1	Cyanotriazole compounds and uses thereof	20180619

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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:	156
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	241.93543
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	241.93543
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6