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Home > Boronic Acids > 220616-39-7
220616-39-7 | (3-(Cyanomethyl)phenyl)boronic acid
CAS No: 220616-39-7 Catalog No: AG003JCC MDL No:MFCD03788026
Product Description
Catalog Number:
AG003JCC
Chemical Name:
(3-(Cyanomethyl)phenyl)boronic acid
CAS Number:
220616-39-7
Molecular Formula:
C8H8BNO2
Molecular Weight:
160.9656
MDL Number:
MFCD03788026
IUPAC Name:
[3-(cyanomethyl)phenyl]boronic acid
InChI:
InChI=1S/C8H8BNO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,11-12H,4H2
InChI Key:
JFMYJQMAPRBDFF-UHFFFAOYSA-N
SMILES:
N#CCc1cccc(c1)B(O)O
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.065g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
160.967g/mol
Monoisotopic Mass:
161.065g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
64.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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