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Home Nitriles 3-Methoxybenzonitrile

3-Methoxybenzonitrile

CAS No.:
1527-89-5
Catalog Number:
AG003JNB
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
$19
- +
100g
98%
In Stock USA
United States
$63
- +
500g
98%
In Stock USA
United States
$225
- +
Product Description
Catalog Number:
AG003JNB
Chemical Name:
3-Methoxybenzonitrile
CAS Number:
1527-89-5
Molecular Formula:
C8H7NO
Molecular Weight:
133.1473
MDL Number:
MFCD00001801
IUPAC Name:
3-methoxybenzonitrile
InChI:
InChI=1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3
InChI Key:
KLXSUMLEPNAZFK-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)C#N
EC Number:
216-201-3
NSC Number:
225049
Properties
Complexity:
147  
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:
1.4  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Formation of fullerooxazoles from C61HPh(3-): the regioselectivity of heteroatom additions. The Journal of organic chemistry 20091106
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
Properties