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Home > Nitro Compounds > 29609-84-5
29609-84-5 | 1-Butanol, 4,4-dinitro-
CAS No: 29609-84-5 Catalog No: AG002YVO MDL No:
Product Description
Catalog Number:
AG002YVO
Chemical Name:
1-Butanol, 4,4-dinitro-
CAS Number:
29609-84-5
Molecular Formula:
C4H8N2O5
Molecular Weight:
164.1167
IUPAC Name:
4,4-dinitrobutan-1-ol
InChI:
InChI=1S/C4H8N2O5/c7-3-1-2-4(5(8)9)6(10)11/h4,7H,1-3H2
InChI Key:
SRLRMTDKCUJXFM-UHFFFAOYSA-N
SMILES:
OCCCC([N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
134
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.043g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
164.117g/mol
Monoisotopic Mass:
164.043g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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