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2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid

2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid - CAS 1040681-74-0

Catalog:	BB001317
Product Name:	2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid
CAS:	1040681-74-0
Synonyms:	2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid
Description:	2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid (CAS# 1040681-74-0) is a useful research chemical.
Molecular Weight:	209.10
Molecular Formula:	C7H3F4NO2
Canonical SMILES:	C1=CN=C(C(=C1C(F)(F)F)C(=O)O)F
InChI:	InChI=1S/C7H3F4NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)
InChI Key:	ABXMDMDQUVWALB-UHFFFAOYSA-N
Purity:	95 %
Appearance:	Solid
Storage:	Inert atmosphere, Room Temperature
MDL:	MFCD10687403
LogP:	1.93770

Publication Number	Title	Priority Date
EP-2970124-B1	Mitochondrial aldehyde dehydrogenase-2 modulators and methods of use thereof	20130314
US-10227304-B2	Mitochondrial aldehyde dehydrogenase-2 modulators and methods of use thereof	20130314
US-2016107996-A1	Mitochondrial Aldehyde Dehyrogenase-2 Modulators and Methods of Use Thereof	20130314
US-2017320828-A1	Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof	20130314
US-9670162-B2	Mitochondrial aldehyde dehyrogenase-2 modulators and methods of use thereof	20130314

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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:	230
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.00999099
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	209.00999099
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7