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20850-49-1 | Benzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)-
CAS No: 20850-49-1 Catalog No: AG002JQF MDL No:MFCD00800230
Product Description
Catalog Number:
AG002JQF
Chemical Name:
Benzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)-
CAS Number:
20850-49-1
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
MDL Number:
MFCD00800230
IUPAC Name:
2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile
InChI:
InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3
InChI Key:
NFXAXMOAVPLEBH-UHFFFAOYSA-N
SMILES:
N#CC(c1ccc(c(c1)OC)OC)C(C)C
EC Number:
244-082-8
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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