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2-Bromo-6-chlorobenzotrifluoride

2-Bromo-6-chlorobenzotrifluoride - CAS 857061-44-0

Catalog:	BB037692
Product Name:	2-Bromo-6-chlorobenzotrifluoride
CAS:	857061-44-0
Synonyms:	1-bromo-3-chloro-2-(trifluoromethyl)benzene; 1-bromo-3-chloro-2-(trifluoromethyl)benzene

Technical Data

Patents

Computed Properties

IUPAC Name:	1-bromo-3-chloro-2-(trifluoromethyl)benzene
Description:	2-Bromo-6-chlorobenzotrifluoride (CAS# 857061-44-0) is a useful research chemical.
Molecular Weight:	259.45
Molecular Formula:	C7H3BrClF3
Canonical SMILES:	C1=CC(=C(C(=C1)Br)C(F)(F)F)Cl
InChI:	InChI=1S/C7H3BrClF3/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
InChI Key:	XPIQQGXRDHXMGQ-UHFFFAOYSA-N
Boiling Point:	210.8 °C at 760 mmHg
Density:	1.717 g/cm³
MDL:	MFCD08459291
LogP:	4.12130

Publication Number	Title	Priority Date
CN-113004269-A	Heterocyclic compounds as Kras-G12C inhibitors	20191219
WO-2021043322-A1	Azepino pyrimidine derivatives and medical use thereof	20190906
WO-2021041671-A1	Kras g12d inhibitors	20190829
CN-112430234-A	Novel KRAS G12C protein inhibitor and preparation method and application thereof	20190826
WO-2021027943-A1	Pyrimidinopyridazinone derivative and medical use thereof	20190814

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Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	257.90587
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	257.90587
Rotatable Bond Count:	0
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1