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Home > Nitro Compounds > 848731-65-7
848731-65-7 | Benzene, 1-methyl-4-[(1S)-1-methyl-2-nitroethyl]-
CAS No: 848731-65-7 Catalog No: AG004MLR MDL No:
Product Description
Catalog Number:
AG004MLR
Chemical Name:
Benzene, 1-methyl-4-[(1S)-1-methyl-2-nitroethyl]-
CAS Number:
848731-65-7
Molecular Formula:
C10H13NO2
Molecular Weight:
179.2157
IUPAC Name:
1-methyl-4-[(2S)-1-nitropropan-2-yl]benzene
InChI:
InChI=1S/C10H13NO2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3/t9-/m1/s1
InChI Key:
LRPZNDFDHREQEK-SECBINFHSA-N
SMILES:
C[C@@H](c1ccc(cc1)C)C[N+](=O)[O-]
Properties
Complexity:
168
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
179.095g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.219g/mol
Monoisotopic Mass:
179.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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