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77587-04-3 | Benzonitrile, 4-(2,3-dimethyl-2-butenyl)-
CAS No: 77587-04-3 Catalog No: AG005GPC MDL No:
Product Description
Catalog Number:
AG005GPC
Chemical Name:
Benzonitrile, 4-(2,3-dimethyl-2-butenyl)-
CAS Number:
77587-04-3
Molecular Formula:
C13H15N
Molecular Weight:
185.2649
IUPAC Name:
4-(2,3-dimethylbut-2-enyl)benzonitrile
InChI:
InChI=1S/C13H15N/c1-10(2)11(3)8-12-4-6-13(9-14)7-5-12/h4-7H,8H2,1-3H3
InChI Key:
QBGSINJCIICPTH-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)CC(=C(C)C)C
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.12g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
185.27g/mol
Monoisotopic Mass:
185.12g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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