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Home > Nitro Compounds > 27691-43-6
27691-43-6 | Benzene, 1-nitro-4-[(phenylmethyl)thio]-
CAS No: 27691-43-6 Catalog No: AG002UHC MDL No:MFCD00034549
Product Description
Catalog Number:
AG002UHC
Chemical Name:
Benzene, 1-nitro-4-[(phenylmethyl)thio]-
CAS Number:
27691-43-6
Molecular Formula:
C13H11NO2S
Molecular Weight:
245.2969
MDL Number:
MFCD00034549
IUPAC Name:
1-benzylsulfanyl-4-nitrobenzene
InChI:
InChI=1S/C13H11NO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChI Key:
OIWYQDTUUYUAOX-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)SCc1ccccc1
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.051g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
245.296g/mol
Monoisotopic Mass:
245.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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