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Home > Nitro Compounds > 113894-26-1
113894-26-1 | Benzoic acid, 3-nitro-4-[(1-oxooctyl)oxy]-
CAS No: 113894-26-1 Catalog No: AG000A03 MDL No:
Product Description
Catalog Number:
AG000A03
Chemical Name:
Benzoic acid, 3-nitro-4-[(1-oxooctyl)oxy]-
CAS Number:
113894-26-1
Molecular Formula:
C15H19NO6
Molecular Weight:
309.3145
IUPAC Name:
3-nitro-4-octanoyloxybenzoic acid
InChI:
InChI=1S/C15H19NO6/c1-2-3-4-5-6-7-14(17)22-13-9-8-11(15(18)19)10-12(13)16(20)21/h8-10H,2-7H2,1H3,(H,18,19)
InChI Key:
OLVAECPSQIIVEN-UHFFFAOYSA-N
SMILES:
CCCCCCCC(=O)Oc1ccc(cc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
392
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.121g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
309.318g/mol
Monoisotopic Mass:
309.121g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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