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Home > Nitro Compounds > 31048-88-1
31048-88-1 | Phenol, 3-methyl-2-nitro-4-sec-pentyl- (9CI)
CAS No: 31048-88-1 Catalog No: AG003204 MDL No:
Product Description
Catalog Number:
AG003204
Chemical Name:
Phenol, 3-methyl-2-nitro-4-sec-pentyl- (9CI)
CAS Number:
31048-88-1
Molecular Formula:
C12H17NO3
Molecular Weight:
223.2683
IUPAC Name:
3-methyl-2-nitro-4-pentan-2-ylphenol
InChI:
InChI=1S/C12H17NO3/c1-4-5-8(2)10-6-7-11(14)12(9(10)3)13(15)16/h6-8,14H,4-5H2,1-3H3
InChI Key:
QRCJUTSTZIHHEO-UHFFFAOYSA-N
SMILES:
CCCC(c1ccc(c(c1C)[N+](=O)[O-])O)C
Properties
Complexity:
239
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:
1
Isotope Atom Count:
0
Molecular Weight:
223.272g/mol
Monoisotopic Mass:
223.121g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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