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856167-67-4 | 5-Bromo-2-isobutylbenzonitrile
CAS No: 856167-67-4 Catalog No: AG00513E MDL No:MFCD18910889
Product Description
Catalog Number:
AG00513E
Chemical Name:
5-Bromo-2-isobutylbenzonitrile
CAS Number:
856167-67-4
Molecular Formula:
C11H12BrN
Molecular Weight:
238.1237
MDL Number:
MFCD18910889
IUPAC Name:
5-bromo-2-(2-methylpropyl)benzonitrile
InChI:
InChI=1S/C11H12BrN/c1-8(2)5-9-3-4-11(12)6-10(9)7-13/h3-4,6,8H,5H2,1-2H3
InChI Key:
LNXBMWBKHDYMAY-UHFFFAOYSA-N
SMILES:
N#Cc1cc(Br)ccc1CC(C)C
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.015g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
238.128g/mol
Monoisotopic Mass:
237.015g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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