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2-Bromo-6-fluorobenzotrifluoride

2-Bromo-6-fluorobenzotrifluoride - CAS 261951-85-3

Catalog:	BB019185
Product Name:	2-Bromo-6-fluorobenzotrifluoride
CAS:	261951-85-3
Synonyms:	1-bromo-3-fluoro-2-(trifluoromethyl)benzene; 1-bromo-3-fluoro-2-(trifluoromethyl)benzene

Technical Data

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Computed Properties

IUPAC Name:	1-bromo-3-fluoro-2-(trifluoromethyl)benzene
Description:	2-Bromo-6-fluorobenzotrifluoride (CAS# 261951-85-3) is a useful research chemical.
Molecular Weight:	243.00
Molecular Formula:	C7H3BrF4
Canonical SMILES:	C1=CC(=C(C(=C1)Br)C(F)(F)F)F
InChI:	InChI=1S/C7H3BrF4/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
InChI Key:	LOXSSZUHCPBDMD-UHFFFAOYSA-N
Boiling Point:	173.9 °C at 760 mmHg
Density:	1.695 g/cm³
MDL:	MFCD01631569
LogP:	3.60700

Publication Number	Title	Priority Date
US-2021188857-A1	Sos1 inhibitors	20191220
WO-2021127429-A1	Sos1 inhibitors	20191220
CN-112778302-A	KRAS G12C inhibitor compound and application thereof	20191111
WO-2021043322-A1	Azepino pyrimidine derivatives and medical use thereof	20190906
WO-2021041671-A1	Kras g12d inhibitors	20190829

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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