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Home > Nitro Compounds > 198783-53-8
198783-53-8 | Benzenepropanal, 3-nitro-
CAS No: 198783-53-8 Catalog No: AG002BQI MDL No:
Product Description
Catalog Number:
AG002BQI
Chemical Name:
Benzenepropanal, 3-nitro-
CAS Number:
198783-53-8
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1727
IUPAC Name:
3-(3-nitrophenyl)propanal
InChI:
InChI=1S/C9H9NO3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5-7H,2,4H2
InChI Key:
DNLNGXWQNDCKFE-UHFFFAOYSA-N
SMILES:
O=CCCc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.058g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.175g/mol
Monoisotopic Mass:
179.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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