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Home > Nitro Compounds > 621-50-1
621-50-1 | Benzeneacetonitrile, 3-nitro-
CAS No: 621-50-1 Catalog No: AG00IAZ4 MDL No:MFCD00041249
Product Description
Catalog Number:
AG00IAZ4
Chemical Name:
Benzeneacetonitrile, 3-nitro-
CAS Number:
621-50-1
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
MDL Number:
MFCD00041249
IUPAC Name:
2-(3-nitrophenyl)acetonitrile
InChI:
InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
InChI Key:
WAVKEPUFQMUGBP-UHFFFAOYSA-N
SMILES:
N#CCc1cccc(c1)[N+](=O)[O-]
EC Number:
210-689-1
NSC Number:
91037
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.148g/mol
Monoisotopic Mass:
162.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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