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7399-83-9 | 4-methoxy-4-(4-methylphenyl)butanenitrile
CAS No: 7399-83-9 Catalog No: AG005IPT MDL No:
Product Description
Catalog Number:
AG005IPT
Chemical Name:
4-methoxy-4-(4-methylphenyl)butanenitrile
CAS Number:
7399-83-9
Molecular Formula:
C12H15NO
Molecular Weight:
189.2536
IUPAC Name:
2-(3-hydroxy-3-methylpentyl)isoindole-1,3-dione
InChI:
InChI=1S/C14H17NO3/c1-3-14(2,18)8-9-15-12(16)10-6-4-5-7-11(10)13(15)17/h4-7,18H,3,8-9H2,1-2H3
InChI Key:
XNHBKGPGJFPRDX-UHFFFAOYSA-N
SMILES:
COC(c1ccc(cc1)C)CCC#N
NSC Number:
58500
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.121g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
247.294g/mol
Monoisotopic Mass:
247.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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