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1167056-81-6 | Benzonitrile, 4-methoxy-3-(1-methylethyl)-
CAS No: 1167056-81-6 Catalog No: AG000D4Q MDL No:
Product Description
Catalog Number:
AG000D4Q
Chemical Name:
Benzonitrile, 4-methoxy-3-(1-methylethyl)-
CAS Number:
1167056-81-6
Molecular Formula:
C11H13NO
Molecular Weight:
175.2270
IUPAC Name:
4-methoxy-3-propan-2-ylbenzonitrile
InChI:
InChI=1S/C11H13NO/c1-8(2)10-6-9(7-12)4-5-11(10)13-3/h4-6,8H,1-3H3
InChI Key:
JHKWMNDMZVSSBA-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1C(C)C)C#N
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.1g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
175.231g/mol
Monoisotopic Mass:
175.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
33A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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