Home Nitriles O-Tolunitrile

O-Tolunitrile

CAS No.:
529-19-1
Catalog Number:
AG0039Q4
Molecular Formula:
C8H7N
Molecular Weight:
117.1479
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
95%
In Stock USA
United States
$13
- +
25g
95%
In Stock USA
United States
$25
- +
100g
95%
In Stock USA
United States
$63
- +
Product Description
Catalog Number:
AG0039Q4
Chemical Name:
O-Tolunitrile
CAS Number:
529-19-1
Molecular Formula:
C8H7N
Molecular Weight:
117.1479
MDL Number:
MFCD00001792
IUPAC Name:
2-methylbenzonitrile
InChI:
InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
InChI Key:
NWPNXBQSRGKSJB-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1C
EC Number:
208-451-7
UNII:
3048F2A3KT
NSC Number:
66549
UN Number:
1759
Properties
Complexity:
131  
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:
2.2  
Literature
Title Journal
Zinc oxide nanoparticles catalyzed condensation reaction of isocoumarins and 1,7-heptadiamine in the formation of bis-isoquinolinones. TheScientificWorldJournal 20120101
A scaled quantum mechanical approach of vibrational analysis of o-tolunitrile based on FTIR and FT Raman spectra, ab initio, Hartree Fock and DFT methods. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20091201
Formation of fullerooxazoles from C61HPh(3-): the regioselectivity of heteroatom additions. The Journal of organic chemistry 20091106
N-[3-(2-Methyl-phen-yl)isoquinolin-1-yl]formamide. Acta crystallographica. Section E, Structure reports online 20090501
4-[(2H-Tetra-zol-2-yl)meth-yl]benzonitrile. Acta crystallographica. Section E, Structure reports online 20080201
Characterisation of the substrate specificity of the nitrile hydrolyzing system of the acidotolerant black yeast Exophiala oligosperma R1. Studies in mycology 20080101
What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory. The journal of physical chemistry. A 20070705
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
A reexamination of the adsorption of CO and nitriles on alkali-metal mordenites: characterization of multiple interactions. Physical chemistry chemical physics : PCCP 20050621
Surface modification of H-ferrierite by reaction with triethoxysilane. The journal of physical chemistry. B 20050120
Fourier transform infrared spectroscopic study of the adsorption of CO and nitriles on Na-mordenite: evidence of a new interaction. The journal of physical chemistry. B 20050120
Activation energies for the singlet excited state processes of substituted benzenes: para, meta, and ortho isomers of methylbenzonitrile and methylanisole in acetonitrile. Journal of the American Chemical Society 20040728
Cis-bis(acetonitrile)tetrachlorotin(IV) acetonitrile solvate, cis-tetrachlorobis(propiononitrile)tin(IV) propiononitrile solvate, cis-tetrachlorobis(isobutyronitrile)tin(IV), cis-tetrachlorobis(cyclohexanecarbonitrile)tin(IV) and cis-tetrachlorobis(o-toluonitrile)tin(IV), all determined at ca 150 K. Acta crystallographica. Section C, Crystal structure communications 20030901
Asymmetric synthesis of the protoberberine alkaloid (S)-(-)-xylopinine using enantiopure sulfinimines. The Journal of organic chemistry 20020222
Properties