Home Nitriles P-Tolunitrile

P-Tolunitrile

CAS No.:
104-85-8
Catalog Number:
AG007GBK
Molecular Formula:
C8H7N
Molecular Weight:
117.1479
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
25g
98%
In Stock USA
United States
$25
- +
100g
98%
In Stock USA
United States
$62
- +
500g
98%
In Stock USA
United States
$188
- +
Product Description
Catalog Number:
AG007GBK
Chemical Name:
P-Tolunitrile
CAS Number:
104-85-8
Molecular Formula:
C8H7N
Molecular Weight:
117.1479
MDL Number:
MFCD00001827
IUPAC Name:
4-methylbenzonitrile
InChI:
InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
InChI Key:
VCZNNAKNUVJVGX-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C
EC Number:
203-244-8
UNII:
H20555V8NO
NSC Number:
70985
UN Number:
3273
Properties
Complexity:
123  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
117.058g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
117.151g/mol
Monoisotopic Mass:
117.058g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  
Literature
Title Journal
Nitrile group as infrared probe for the characterization of the conformation of bovine serum albumin solubilized in reverse micelles. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20121101
MDM2-p53 protein-protein interaction inhibitors: a-ring substituted isoindolinones. Bioorganic & medicinal chemistry letters 20111001
An improved nitrilase-mediated bioprocess for synthesis of nicotinic acid from 3-cyanopyridine with hyperinduced Nocardia globerula NHB-2. Journal of industrial microbiology & biotechnology 20110901
Water-soluble alkylated bis{4'-(4-pyridyl)-2,2':6',2''-terpyridine}ruthenium(II) complexes for use as photosensitizers in water oxidation: a complementary experimental and TD-DFT investigation. Dalton transactions (Cambridge, England : 2003) 20110528
Vibrational solvatochromism and electrochromism of infrared probe molecules containing C≡O, C≡N, C=O, or C-F vibrational chromophore. The Journal of chemical physics 20110421
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Structure-based design and synthesis of potent, ethylenediamine-based, mammalian farnesyltransferase inhibitors as anticancer agents. Journal of medicinal chemistry 20101014
Naphthyl methacrylate-based monolithic column for RP-CEC via hydrophobic and pi interactions. Electrophoresis 20100301
Reactions of the CN radical with benzene and toluene: product detection and low-temperature kinetics. The journal of physical chemistry. A 20100204
Probing the mechanism of electron capture and electron transfer dissociation using tags with variable electron affinity. Journal of the American Chemical Society 20090422
2-p-Tolyl-4,5-dihydro-1H-imidazole. Acta crystallographica. Section E, Structure reports online 20090401
Optimized quantum mechanics/molecular mechanics strategies for nitrile vibrational probes: acetonitrile and para-tolunitrile in water and tetrahydrofuran. The journal of physical chemistry. B 20081106
Characterisation of the substrate specificity of the nitrile hydrolyzing system of the acidotolerant black yeast Exophiala oligosperma R1. Studies in mycology 20080101
Efficient nickel mediated carbon-carbon bond cleavage of organonitriles. Dalton transactions (Cambridge, England : 2003) 20070528
The butterfly dimer [(tBu3SiO)Cr]2(mu-OSitBu3)2 and its oxidative cleavage to (tBu3SiO)2Cr(=N-N=CPh2)2 and (tBu3SiO)2Cr=N(2,6-Ph2-C6H3). Inorganic chemistry 20060306
Syntheses, crystal structures, and luminescent properties of three novel zinc coordination polymers with tetrazolyl ligands. Inorganic chemistry 20050725
Synthesis of macrocycles via cobalt-mediated [2 + 2 + 2] cycloadditions. Journal of the American Chemical Society 20050316
Multinuclear calixarene synthons with covalently linked aryl-palladium(II) complexes. The Journal of organic chemistry 20040917
Selective oxygenation of ring-substituted toluenes with electron-donating and -withdrawing substituents by molecular oxygen via photoinduced electron transfer. Journal of the American Chemical Society 20031022
Oxidation of substituted toluenes with molecular oxygen in the presence of N,N',N' '-trihydroxyisocyanuric acid as a key catalyst. The Journal of organic chemistry 20030822
Properties