3,4,5-Trifluorobenzonitrile - CAS 134227-45-5

Catalog:	BB007900
Product Name:	3,4,5-Trifluorobenzonitrile
CAS:	134227-45-5
Synonyms:	3,4,5-trifluorobenzonitrile; 3,4,5-trifluorobenzonitrile

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	3,4,5-trifluorobenzonitrile
Description:	3,4,5-Trifluorobenzonitrile (CAS# 134227-45-5) is a useful research chemical.
Molecular Weight:	157.09
Molecular Formula:	C7H2F3N
Canonical SMILES:	C1=C(C=C(C(=C1F)F)F)C#N
InChI:	InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
InChI Key:	XFKYJMGXZXJYBS-UHFFFAOYSA-N
Boiling Point:	72-73 °C (10 mmHg)
Density:	1.37 g/cm³
Solubility:	Other solvents(Soluble) : Methanol
Appearance:	White to pale yellow powder
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD00074948
LogP:	1.97558

Publication Number	Title	Priority Date
WO-2021211408-A1	Substituted {1,2,4,} triazolo{1,5-a} pyrimidine compounds and use in stabilizing microtubules	20200414
WO-2021048342-A1	Antibacterial compounds	20190913
CN-109651406-A	Hot activation delayed fluorescence compound, luminescent material and organic electroluminescence device	20190123
WO-2020151543-A1	Thermally activated delayed fluorescence compound, light emitting material and oled device	20190123
WO-2020050127-A1	Benzonitrile derivative, light-emitting material, and light-emitting element using same	20180905

PMID	Publication Date	Title	Journal
21802350	20111015	Vibrational fundamentals and natural bond orbitals analysis of some tri-fluorinated benzonitriles in ground state	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
18693066	20081215	Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,4,5- and 3,4,5-tri-fluoro-benzonitriles	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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Related Functional Groups

Nitrogen Compounds

[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[618-40-6]
1-Methyl-1-phenylhydrazine
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile

GHS Hazard Statement:	H228 (82.98%): Flammable solid [Danger Flammable solids]
Precautionary Statement:	P210, P240, P241, 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, P370+P378, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	173
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	157.01393355
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	157.01393355
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2