3-(Trifluoromethyl)pyrazole-5-carbaldehyde - CAS 591234-14-9

Catalog:	BB030278
Product Name:	3-(Trifluoromethyl)pyrazole-5-carbaldehyde
CAS:	591234-14-9
Synonyms:	5-(trifluoromethyl)-1H-pyrazole-3-carboxaldehyde; 5-(trifluoromethyl)-1H-pyrazole-3-carbaldehyde

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-(trifluoromethyl)-1H-pyrazole-3-carbaldehyde
Description:	3-(Trifluoromethyl)pyrazole-5-carbaldehyde (CAS# 591234-14-9) is a useful research chemical.
Molecular Weight:	164.09
Molecular Formula:	C5H3F3N2O
Canonical SMILES:	C1=C(NN=C1C=O)C(F)(F)F
InChI:	InChI=1S/C5H3F3N2O/c6-5(7,8)4-1-3(2-11)9-10-4/h1-2H,(H,9,10)
InChI Key:	ILVBFKAVWNSXGZ-UHFFFAOYSA-N
Boiling Point:	258.123 °C at 760 mmHg
Density:	1.546 g/cm³
MDL:	MFCD10697815
LogP:	1.24100

Publication Number	Title	Priority Date
CA-3106438-A1	Compounds and compositions for the treatment of cystic fibrosis	20180713
AU-2016336777-A1	Pyrazolyl substituted tetrahydropyranylsulfones	20151008
CA-3001949-A1	Pyrazolyl substituted tetrahydropyranylsulfones	20151008
EP-3359535-A1	Pyrazolyl substituted tetrahydropyranylsulfones	20151008
JP-2018530569-A	Pyrazolyl substituted tetrahydropyranyl sulfone	20151008

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[55441-25-3]
1-(2-Cyanophenyl)urea
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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

Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.01974721
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.01974721
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9