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Home > Nitro Compounds > 119713-11-0
119713-11-0 | 2-(3-methyl-4-nitrophenyl)acetonitrile
CAS No: 119713-11-0 Catalog No: AG01A05K MDL No:MFCD18291976
Product Description
Catalog Number:
AG01A05K
Chemical Name:
2-(3-methyl-4-nitrophenyl)acetonitrile
CAS Number:
119713-11-0
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
MDL Number:
MFCD18291976
IUPAC Name:
2-(3-methyl-4-nitrophenyl)acetonitrile
InChI:
InChI=1S/C9H8N2O2/c1-7-6-8(4-5-10)2-3-9(7)11(12)13/h2-3,6H,4H2,1H3
InChI Key:
TZKDDKCXHPQTSC-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(c(c1)C)[N+](=O)[O-]
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.059g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.175g/mol
Monoisotopic Mass:
176.059g/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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