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208665-95-6 | Benzonitrile, 3-bromo-4-(2-methylpropoxy)-
CAS No: 208665-95-6 Catalog No: AG002JTM MDL No:MFCD16659828
Product Description
Catalog Number:
AG002JTM
Chemical Name:
Benzonitrile, 3-bromo-4-(2-methylpropoxy)-
CAS Number:
208665-95-6
Molecular Formula:
C11H12BrNO
Molecular Weight:
254.1231
MDL Number:
MFCD16659828
IUPAC Name:
3-bromo-4-(2-methylpropoxy)benzonitrile
InChI:
InChI=1S/C11H12BrNO/c1-8(2)7-14-11-4-3-9(6-13)5-10(11)12/h3-5,8H,7H2,1-2H3
InChI Key:
KMXCJFAXAMLPTC-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1)Br)OCC(C)C
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.01g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.127g/mol
Monoisotopic Mass:
253.01g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
33A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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