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Home > Nitro Compounds > 4694-91-1
4694-91-1 | 6-Nitrobenzo[d]oxazol-2(3H);-one
CAS No: 4694-91-1 Catalog No: AG003NBB MDL No:MFCD00463755
Product Description
Catalog Number:
AG003NBB
Chemical Name:
6-Nitrobenzo[d]oxazol-2(3H);-one
CAS Number:
4694-91-1
Molecular Formula:
C7H4N2O4
Molecular Weight:
180.1177
MDL Number:
MFCD00463755
IUPAC Name:
6-nitro-3H-1,3-benzoxazol-2-one
InChI:
InChI=1S/C7H4N2O4/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
InChI Key:
JGYJZHYTADCWIK-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2c(c1)oc(=O)[nH]2
EC Number:
225-157-4
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.017g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.119g/mol
Monoisotopic Mass:
180.017g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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