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Home > Nitro Compounds > 4906-28-9
4906-28-9 | Benzoic acid, 4-butoxy-3-nitro-
CAS No: 4906-28-9 Catalog No: AG00I8TV MDL No:
Product Description
Catalog Number:
AG00I8TV
Chemical Name:
Benzoic acid, 4-butoxy-3-nitro-
CAS Number:
4906-28-9
Molecular Formula:
C11H13NO5
Molecular Weight:
239.2246
IUPAC Name:
4-butoxy-3-nitrobenzoic acid
InChI:
InChI=1S/C11H13NO5/c1-2-3-6-17-10-5-4-8(11(13)14)7-9(10)12(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChI Key:
WMMDYUIWNRMKKM-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.079g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
239.227g/mol
Monoisotopic Mass:
239.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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