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113818-13-6 | Propanediol, chloro-, mononitrate (9CI)
CAS No: 113818-13-6 Catalog No: AG0009T5 MDL No:
Product Description
Catalog Number:
AG0009T5
Chemical Name:
Propanediol, chloro-, mononitrate (9CI)
CAS Number:
113818-13-6
Molecular Formula:
C3H6ClNO4
Molecular Weight:
155.5370
IUPAC Name:
1-chloropropane-1,1-diol;nitric acid
InChI:
InChI=1S/C3H7ClO2.HNO3/c1-2-3(4,5)6;2-1(3)4/h5-6H,2H2,1H3;(H,2,3,4)
InChI Key:
NTGAEQAGKUWASY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)OC(CC)(Cl)O
Properties
Complexity:
68.8
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
173.009g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
173.549g/mol
Monoisotopic Mass:
173.009g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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