4-Bromo-2-(trifluoromethyl)pyridine - CAS 887583-90-6

Catalog:	BB039186
Product Name:	4-Bromo-2-(trifluoromethyl)pyridine
CAS:	887583-90-6
Synonyms:	4-bromo-2-(trifluoromethyl)pyridine; 4-bromo-2-(trifluoromethyl)pyridine

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-2-(trifluoromethyl)pyridine
Description:	4-Bromo-2-(trifluoromethyl)pyridine (CAS# 887583-90-6) is used in the synthesis of a potent and selective Class IIa histone deacetylase inhibitors as a potential therapy for Huntington's disease.
Molecular Weight:	225.99
Molecular Formula:	C6H3BrF3N
Canonical SMILES:	C1=CN=C(C=C1Br)C(F)(F)F
InChI:	InChI=1S/C6H3BrF3N/c7-4-1-2-11-5(3-4)6(8,9)10/h1-3H
InChI Key:	QHLLEZOPZRBCOY-UHFFFAOYSA-N
Boiling Point:	167.399 ℃ at 760 mmHg
Density:	1.707 g/cm³
MDL:	MFCD07774089
LogP:	2.86290

Publication Number	Title	Priority Date
WO-2021198283-A1	Inhibitors of antigen presentation by hla-dr	20200331
WO-2021158948-A1	Quinuclidinone analogues as anticancer agents	20200209
CN-111072555-A	Method for preparing heterocyclic sulfone organic compound	20200116
CN-111072555-B	Method for preparing heterocyclic sulfone organic compound	20200116
WO-2021105474-A1	New compounds for treatment of diseases related to dux4 expression	20191129

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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:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.94010
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	224.94010
Rotatable Bond Count:	0
Topological Polar Surface Area:	12.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5