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Home > Nitro Compounds > 116440-40-5
116440-40-5 | Benzene, 1-[(3-methylbutoxy)methyl]-3-nitro-
CAS No: 116440-40-5 Catalog No: AG000CHN MDL No:
Product Description
Catalog Number:
AG000CHN
Chemical Name:
Benzene, 1-[(3-methylbutoxy)methyl]-3-nitro-
CAS Number:
116440-40-5
Molecular Formula:
C12H17NO3
Molecular Weight:
223.2683
IUPAC Name:
1-(3-methylbutoxymethyl)-3-nitrobenzene
InChI:
InChI=1S/C12H17NO3/c1-10(2)6-7-16-9-11-4-3-5-12(8-11)13(14)15/h3-5,8,10H,6-7,9H2,1-2H3
InChI Key:
RUNUPAYXCRHBDZ-UHFFFAOYSA-N
SMILES:
CC(CCOCc1cccc(c1)[N+](=O)[O-])C
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.272g/mol
Monoisotopic Mass:
223.121g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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