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88167-50-4 | Benzonitrile, 2-amino-5-(bromoacetyl)-
CAS No: 88167-50-4 Catalog No: AG004E0T MDL No:
Product Description
Catalog Number:
AG004E0T
Chemical Name:
Benzonitrile, 2-amino-5-(bromoacetyl)-
CAS Number:
88167-50-4
Molecular Formula:
C9H7BrN2O
Molecular Weight:
239.0687
IUPAC Name:
2-amino-5-(2-bromoacetyl)benzonitrile
InChI:
InChI=1S/C9H7BrN2O/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3H,4,12H2
InChI Key:
UJEZJLWSDUCAEA-UHFFFAOYSA-N
SMILES:
BrCC(=O)c1ccc(c(c1)C#N)N
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.974g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
239.072g/mol
Monoisotopic Mass:
237.974g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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