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130107-86-7 | 1,2-Benzenedicarbonitrile, 3-[2-methyl-1-(1-methylethyl)propoxy]-
CAS No: 130107-86-7 Catalog No: AG000U0J MDL No:
Product Description
Catalog Number:
AG000U0J
Chemical Name:
1,2-Benzenedicarbonitrile, 3-[2-methyl-1-(1-methylethyl)propoxy]-
CAS Number:
130107-86-7
Molecular Formula:
C15H18N2O
Molecular Weight:
242.3162
IUPAC Name:
3-(2,4-dimethylpentan-3-yloxy)benzene-1,2-dicarbonitrile
InChI:
InChI=1S/C15H18N2O/c1-10(2)15(11(3)4)18-14-7-5-6-12(8-16)13(14)9-17/h5-7,10-11,15H,1-4H3
InChI Key:
LFIZIBRVAJXLJR-UHFFFAOYSA-N
SMILES:
CC(C(C(C)C)Oc1cccc(c1C#N)C#N)C
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.142g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.322g/mol
Monoisotopic Mass:
242.142g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
56.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Formation and crystal structure of an unexpected inclusion complex of a metal-free phthalocyanine and oxalic acid. | Chemical communications (Cambridge, England) 20020321 |
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