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100502-66-7 | 1,3-Propanediol, 1-nitrate
CAS No: 100502-66-7 Catalog No: AG000279 MDL No:
Product Description
Catalog Number:
AG000279
Chemical Name:
1,3-Propanediol, 1-nitrate
CAS Number:
100502-66-7
Molecular Formula:
C3H7NO4
Molecular Weight:
121.0920
IUPAC Name:
nitric acid;propane-1,3-diol
InChI:
InChI=1S/C3H8O2.HNO3/c4-2-1-3-5;2-1(3)4/h4-5H,1-3H2;(H,2,3,4)
InChI Key:
DKQQHVGOFAVEEP-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)OCCCO
Properties
Complexity:
37.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.048g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
139.107g/mol
Monoisotopic Mass:
139.048g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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