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80658-59-9 | 1,3-Propanediol,2-bromo-2-nitro-, 1,3-diformate
CAS No: 80658-59-9 Catalog No: AG005K00 MDL No:
Product Description
Catalog Number:
AG005K00
Chemical Name:
1,3-Propanediol,2-bromo-2-nitro-, 1,3-diformate
CAS Number:
80658-59-9
Molecular Formula:
C5H6BrNO6
Molecular Weight:
256.0082
IUPAC Name:
(2-bromo-3-formyloxy-2-nitropropyl) formate
InChI:
InChI=1S/C5H6BrNO6/c6-5(7(10)11,1-12-3-8)2-13-4-9/h3-4H,1-2H2
InChI Key:
WOPMHJCAUNYZEV-UHFFFAOYSA-N
SMILES:
O=COCC([N+](=O)[O-])(COC=O)Br
EC Number:
279-527-5
Properties
Complexity:
190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.938g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.008g/mol
Monoisotopic Mass:
254.938g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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