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Home > Nitro Compounds > 20716-25-0
20716-25-0 | Benzenepropanol, 4-nitro-
CAS No: 20716-25-0 Catalog No: AG002IVW MDL No:
Product Description
Catalog Number:
AG002IVW
Chemical Name:
Benzenepropanol, 4-nitro-
CAS Number:
20716-25-0
Molecular Formula:
C9H11NO3
Molecular Weight:
181.1885
IUPAC Name:
3-(4-nitrophenyl)propan-1-ol
InChI:
InChI=1S/C9H11NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,1-2,7H2
InChI Key:
VSMANSLTTPNSMB-UHFFFAOYSA-N
SMILES:
OCCCc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
159
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.074g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.191g/mol
Monoisotopic Mass:
181.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Synthesis of tetrahydronaphthalene lignan esters by intramolecular cyclization of ethyl p-azidophenyl-2-phenylalkanoates and evaluation of the growth inhibition of human tumor cell lines. | Journal of medicinal chemistry 20110512 |
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