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Home > Nitro Compounds > 819869-98-2
819869-98-2 | Benzoic acid, 3-hydroxy-4-nitro-, 3-phenylpropyl ester
CAS No: 819869-98-2 Catalog No: AG005ETF MDL No:
Product Description
Catalog Number:
AG005ETF
Chemical Name:
Benzoic acid, 3-hydroxy-4-nitro-, 3-phenylpropyl ester
CAS Number:
819869-98-2
Molecular Formula:
C16H15NO5
Molecular Weight:
301.2940
IUPAC Name:
3-phenylpropyl 3-hydroxy-4-nitrobenzoate
InChI:
InChI=1S/C16H15NO5/c18-15-11-13(8-9-14(15)17(20)21)16(19)22-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,18H,4,7,10H2
InChI Key:
YIQMHCXSXRHHQM-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(c(c1)O)[N+](=O)[O-])OCCCc1ccccc1
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.095g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.298g/mol
Monoisotopic Mass:
301.095g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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