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Home > Nitro Compounds > 24998-80-9
24998-80-9 | Benzoxazole, 2-(nitromethyl)-
CAS No: 24998-80-9 Catalog No: AG002Q4H MDL No:
Product Description
Catalog Number:
AG002Q4H
Chemical Name:
Benzoxazole, 2-(nitromethyl)-
CAS Number:
24998-80-9
Molecular Formula:
C8H6N2O3
Molecular Weight:
178.1448
IUPAC Name:
2-(nitromethyl)-1,3-benzoxazole
InChI:
InChI=1S/C8H6N2O3/c11-10(12)5-8-9-6-3-1-2-4-7(6)13-8/h1-4H,5H2
InChI Key:
BZDWOFCRSSJURY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)Cc1nc2c(o1)cccc2
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.038g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.147g/mol
Monoisotopic Mass:
178.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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