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100891-25-6 | Benzeneoctanol, 2-nitro-
CAS No: 100891-25-6 Catalog No: AG000340 MDL No:
Product Description
Catalog Number:
AG000340
Chemical Name:
Benzeneoctanol, 2-nitro-
CAS Number:
100891-25-6
Molecular Formula:
C14H21NO3
Molecular Weight:
251.3214
IUPAC Name:
8-(2-nitrophenyl)octan-1-ol
InChI:
InChI=1S/C14H21NO3/c16-12-8-4-2-1-3-5-9-13-10-6-7-11-14(13)15(17)18/h6-7,10-11,16H,1-5,8-9,12H2
InChI Key:
BPSZJMNIGIRSAU-UHFFFAOYSA-N
SMILES:
OCCCCCCCCc1ccccc1[N+](=O)[O-]
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.152g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.326g/mol
Monoisotopic Mass:
251.152g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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