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119555-33-8 | 1,3-Dioxolane-4-methanol, 2,2-dimethyl-, 4-nitrobenzoate, (4S)- (9CI)
CAS No: 119555-33-8 Catalog No: AG000IYF MDL No:
Product Description
Catalog Number:
AG000IYF
Chemical Name:
1,3-Dioxolane-4-methanol, 2,2-dimethyl-, 4-nitrobenzoate, (4S)- (9CI)
CAS Number:
119555-33-8
Molecular Formula:
C13H15NO6
Molecular Weight:
281.2613
IUPAC Name:
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid
InChI:
InChI=1S/C7H5NO4.C6H12O3/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-6(2)8-4-5(3-7)9-6/h1-4H,(H,9,10);5,7H,3-4H2,1-2H3
InChI Key:
IDTGALLFBIKONJ-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1[N+](=O)[O-])OC[C@@H]1COC(O1)(C)C
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.101g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
299.279g/mol
Monoisotopic Mass:
299.101g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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