Home Other Building Blocks 3-Nitrotoluene

3-Nitrotoluene

CAS No.:
99-08-1
Catalog Number:
AG0039N6
Molecular Formula:
C7H7NO2
Molecular Weight:
137.1360
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
99%(GC)
In Stock USA
United States
$39
- +
25g
99%(GC)
In Stock USA
United States
$57
- +
100g
99%(GC)
In Stock USA
United States
$94
- +
Product Description
Catalog Number:
AG0039N6
Chemical Name:
3-Nitrotoluene
CAS Number:
99-08-1
Molecular Formula:
C7H7NO2
Molecular Weight:
137.1360
MDL Number:
MFCD00007265
IUPAC Name:
1-methyl-3-nitrobenzene
InChI:
InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChI Key:
QZYHIOPPLUPUJF-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)[N+](=O)[O-]
EC Number:
202-728-6
UNII:
29A9W826KQ
NSC Number:
9578
RTECS Number:
XT2975000
UN Number:
1664
Properties
Complexity:
130  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
137.048g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
137.138g/mol
Monoisotopic Mass:
137.048g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  
Literature
Title Journal
Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: synthesis and SAR study as tyrosine kinase c-Met inhibitors. Bioorganic & medicinal chemistry letters 20121015
Steric effects on the catalytic activities of zinc(II) complexes containing [12]aneN3 ligating units in the cleavage of the RNA and DNA model phosphates. Organic & biomolecular chemistry 20121014
FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO-LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120401
Optimization of supercritical fluid extraction combined with dispersive liquid-liquid microextraction as an efficient sample preparation method for determination of 4-nitrotoluene and 3-nitrotoluene in a complex matrix. Talanta 20120115
Simultaneous determination of organic and cationic species in explosives residues with column-switching liquid chromatography-ion chromatography system. Journal of chromatographic science 20110901
Synthesis, characterization and spectral properties of substituted tetraphenylporphyrin iron chloride complexes. Molecules (Basel, Switzerland) 20110406
Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: a COSMO-RS simulation. Chemosphere 20110401
Dynamics of highly excited nitroaromatics. The journal of physical chemistry. A 20101223
Molecular-imprinted polymer extraction combined with dispersive liquid-liquid micro-extractionfor ultra-preconcentration of mononitrotoluene. Journal of separation science 20101201
Electron predators are hydrogen atom traps. Effects of aryl groups on N-C(α) bond dissociations of peptide radicals. Journal of mass spectrometry : JMS 20101101
Evaporation and discharge dynamics of highly charged multicomponent droplets generated by electrospray ionization. The journal of physical chemistry. A 20100128
A fragment-based approach to probing adenosine recognition sites by using dynamic combinatorial chemistry. Chembiochem : a European journal of chemical biology 20091123
Probing the mechanism of electron capture and electron transfer dissociation using tags with variable electron affinity. Journal of the American Chemical Society 20090422
Femtosecond laser photoionization time-of-flight mass spectrometry of nitro-aromatic explosives and explosives related compounds. Journal of the American Society for Mass Spectrometry 20090301
Kinetics and thermodynamics of sorption of nitroaromatic compounds to as-grown and oxidized multiwalled carbon nanotubes. Journal of colloid and interface science 20090201
Electrochemical destruction of dinitrotoluene isomers and 2,4,6-trinitrotoluene in spent acid from toluene nitration process. Journal of hazardous materials 20090130
N-(3-Nitro-benzyl-idene)aniline. Acta crystallographica. Section E, Structure reports online 20081201
Voltammetric Behavior of o-Nitrophenol and Damage to DNA. International journal of molecular sciences 20080301
Homogeneous liquid-liquid extraction of trace amounts of mononitrotoluenes from waste water samples. Analytica chimica acta 20070626
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
Structural insight into the dioxygenation of nitroarene compounds: the crystal structure of nitrobenzene dioxygenase. Journal of molecular biology 20050520
A review and assessment of hydrodynamic cavitation as a technology for the future. Ultrasonics sonochemistry 20050101
Urinary metabolites of workers exposed to nitrotoluenes. Biomarkers : biochemical indicators of exposure, response, and susceptibility to chemicals 20050101
Two-dimensional correlation spectroscopy techniques applied to ion trap tandem mass spectrometric analysis: nitroaromatics. Rapid communications in mass spectrometry : RCM 20050101
Carbon isotope fractionation during cis-trans isomerization of unsaturated fatty acids in Pseudomonas putida. Applied microbiology and biotechnology 20041201
Synthesis and dynamic NMR study of ketenimines derived from tert-butyl isocyanide, alkyl 2-arylamino-2-oxo-acetates, and dialkyl acetylenedicarboxylates. Molecular diversity 20040101
Kinetics and mechanism of the aminolysis of methyl 4-nitrophenyl, methyl 2,4-dinitrophenyl, and phenyl 2,4-dinitrophenyl carbonates. The Journal of organic chemistry 20021213
5'-substituted-6-carboxylic-2,2'-bipyridine acid: a pivotal architecton for building preorganized ligands. The Journal of organic chemistry 20020531
Photocatalytic degradation of nitrotoluene in aqueous TiO2 suspension. Water research 20020101
Theoretical study of the internal rotational barriers in nitrotoluenes, nitrophenols, and nitroanilines. Computers & chemistry 20020101
Quantitative detection of aromatic compounds in single aerosol particle mass spectrometry. Analytical chemistry 20010515
Comparative toxicities of o-, m-, and p-nitrotoluene in 13-week feed studies in F344 rats and B6C3F1 mice. Fundamental and applied toxicology : official journal of the Society of Toxicology 19940401
QSAR analyses of the substituted indanone and benzylpiperidine rings of a series of indanone-benzylpiperidine inhibitors of acetylcholinesterase. Journal of medicinal chemistry 19920207
Properties