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Home > Aldehydes > 198978-87-9
198978-87-9 | Benzaldehyde, 4-[(nitrooxy)methyl]-
CAS No: 198978-87-9 Catalog No: AG002BTQ MDL No:
Product Description
Catalog Number:
AG002BTQ
Chemical Name:
Benzaldehyde, 4-[(nitrooxy)methyl]-
CAS Number:
198978-87-9
Molecular Formula:
C8H7NO4
Molecular Weight:
181.1455
IUPAC Name:
(4-formylphenyl)methyl nitrate
InChI:
InChI=1S/C8H7NO4/c10-5-7-1-3-8(4-2-7)6-13-9(11)12/h1-5H,6H2
InChI Key:
LLQZLKZEJDXBDS-UHFFFAOYSA-N
SMILES:
O=Cc1ccc(cc1)CO[N+](=O)[O-]
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.038g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.147g/mol
Monoisotopic Mass:
181.038g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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