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Home > Nitro Compounds > 104825-21-0
104825-21-0 | Benzoic acid, 3-(cyanomethyl)-4-nitro-
CAS No: 104825-21-0 Catalog No: AG01DQ85 MDL No:MFCD04112570
Product Description
Catalog Number:
AG01DQ85
Chemical Name:
Benzoic acid, 3-(cyanomethyl)-4-nitro-
CAS Number:
104825-21-0
MDL Number:
MFCD04112570
IUPAC Name:
3-(cyanomethyl)-4-nitrobenzoic acid
InChI:
InChI=1S/C9H6N2O4/c10-4-3-6-5-7(9(12)13)1-2-8(6)11(14)15/h1-2,5H,3H2,(H,12,13)
InChI Key:
WSWMKJWDGKJFAO-UHFFFAOYSA-N
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.033g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
206.157g/mol
Monoisotopic Mass:
206.033g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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