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2-Bromo-4-chlorobenzotrifluoride

2-Bromo-4-chlorobenzotrifluoride - CAS 1099597-32-6

Catalog:	BB002566
Product Name:	2-Bromo-4-chlorobenzotrifluoride
CAS:	1099597-32-6
Synonyms:	2-bromo-4-chloro-1-(trifluoromethyl)benzene; 2-bromo-4-chloro-1-(trifluoromethyl)benzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-bromo-4-chloro-1-(trifluoromethyl)benzene
Description:	2-Bromo-4-chlorobenzotrifluoride (CAS# 1099597-32-6) is a useful research chemical.
Molecular Weight:	259.45
Molecular Formula:	C7H3BrClF3
Canonical SMILES:	C1=CC(=C(C=C1Cl)Br)C(F)(F)F
InChI:	InChI=1S/C7H3BrClF3/c8-6-3-4(9)1-2-5(6)7(10,11)12/h1-3H
InChI Key:	ZIPJFBGICWZITF-UHFFFAOYSA-N
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD09839109
LogP:	4.12130

Publication Number	Title	Priority Date
WO-2021148628-A1	Oxalamide substituted heterocyclic compounds as modulators of the aryl hydrocarbon receptor (ahr)	20200123
WO-2019222105-A1	Small molecule inhibitors of the nuclear translocation of androgen receptor for the treatment of castration-resistant prostate cancer	20180514
EP-3793982-A1	Small molecule inhibitors of the nuclear translocation of androgen receptor for the treatment of castration-resistant prostate cancer	20180514
AU-2018224166-A1	Aryl hydrocarbon receptor (AhR) modulator compounds	20170221
BR-112019015720-A2	COMPOUND, PHARMACEUTICAL COMPOSITION, AND, USE OF A COMPOUND OR PHARMACEUTICAL COMPOSITION	20170221

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Related Functional Groups

Halides

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1