Home Nitriles 4-Methoxybenzonitrile

4-Methoxybenzonitrile

CAS No.:
874-90-8
Catalog Number:
AG003NWO
Molecular Formula:
C8H7NO
Molecular Weight:
133.1473
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$13
- +
25g
98%
In Stock USA
United States
$38
- +
100g
95%
In Stock USA
United States
$110
- +
500g
95%
In Stock USA
United States
$387
- +
Product Description
Catalog Number:
AG003NWO
Chemical Name:
4-Methoxybenzonitrile
CAS Number:
874-90-8
Molecular Formula:
C8H7NO
Molecular Weight:
133.1473
MDL Number:
MFCD00001818
IUPAC Name:
4-methoxybenzonitrile
InChI:
InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChI Key:
XDJAAZYHCCRJOK-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C#N
EC Number:
212-871-6
Properties
Complexity:
139  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
133.053g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
133.15g/mol
Monoisotopic Mass:
133.053g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
33A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  
Literature
Title Journal
Preparation of a family of hexanuclear rhenium cluster complexes containing 5-(phenyl)tetrazol-2-yl ligands and alkylation of 5-substituted tetrazolate ligands. Inorganic chemistry 20120716
Synthesis of molybdenum nitrido complexes for triple-bond metathesis of alkynes and nitriles. Inorganic chemistry 20110704
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
4-Methoxy-benzene-carbothio-amide. Acta crystallographica. Section E, Structure reports online 20100601
2-(4-Methoxy-phen-yl)-4,5-dihydro-1H-imidazole. Acta crystallographica. Section E, Structure reports online 20090401
Reductions of aliphatic and aromatic nitriles to primary amines with diisopropylaminoborane. The Journal of organic chemistry 20090306
Oxidative reactions of tetrametal Pd(0)...Mo(II)-Mo(II)...Pd(0) clusters: electrochemical communication of two Pd(0) centers through the Mo(2) moiety and oxidative formation of a Pd(I)-Mo(II)-Mo(II)-Pd(I) array. Inorganic chemistry 20090302
Theoretical surface-enhanced Raman spectra study of substituted benzenes II. Density functional theoretical SERS modelling of o-, m-, and p-methoxybenzonitrile. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20081201
A critical quantum chemical and experimental study of the potentiality of direct labeling of the CN group with [(99m)Tc(CO)(3)](+) or [(186/188)Re(CO)(3)](+) in CN containing biomolecules. Nuclear medicine and biology 20081001
Toward prediction of alkane/water partition coefficients. Journal of medicinal chemistry 20080710
A mechanistic investigation of the carbon-carbon bond cleavage of aryl and alkyl cyanides using a cationic RhIII silyl complex. Journal of the American Chemical Society 20030813
Selective preparation of (E)-3-oxo-1-alkenylphosphonates by insertion of acyl chlorides and nitriles into zirconacycles. The Journal of organic chemistry 20020531
Properties