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Home Nitriles 3,4-Dimethoxybenzonitrile

3,4-Dimethoxybenzonitrile

CAS No.:
2024-83-1
Catalog Number:
AG00287T
Molecular Formula:
C9H9NO2
Molecular Weight:
163.1733
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$13
- +
5g
95%
In Stock USA
United States
$32
- +
25g
95%
In Stock USA
United States
$92
- +
100g
95%
In Stock USA
United States
$288
- +
Product Description
Catalog Number:
AG00287T
Chemical Name:
3,4-Dimethoxybenzonitrile
CAS Number:
2024-83-1
Molecular Formula:
C9H9NO2
Molecular Weight:
163.1733
MDL Number:
MFCD00001802
IUPAC Name:
3,4-dimethoxybenzonitrile
InChI:
InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3
InChI Key:
OSEQIDSFSBWXRE-UHFFFAOYSA-N
SMILES:
COc1cc(C#N)ccc1OC
EC Number:
217-969-2
Properties
Complexity:
184  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.063g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
163.176g/mol
Monoisotopic Mass:
163.063g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Literature
Title Journal
FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20111015
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties