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175278-44-1 | Benzaldehyde, 3-nitro-4-[(phenylmethyl)thio]-
CAS No: 175278-44-1 Catalog No: AG0020U2 MDL No:MFCD00173710
Product Description
Catalog Number:
AG0020U2
Chemical Name:
Benzaldehyde, 3-nitro-4-[(phenylmethyl)thio]-
CAS Number:
175278-44-1
Molecular Formula:
C14H11NO3S
Molecular Weight:
273.3070
MDL Number:
MFCD00173710
IUPAC Name:
4-benzylsulfanyl-3-nitrobenzaldehyde
InChI:
InChI=1S/C14H11NO3S/c16-9-12-6-7-14(13(8-12)15(17)18)19-10-11-4-2-1-3-5-11/h1-9H,10H2
InChI Key:
UIXPQYSMFXQEMB-UHFFFAOYSA-N
SMILES:
O=Cc1ccc(c(c1)[N+](=O)[O-])SCc1ccccc1
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.046g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.306g/mol
Monoisotopic Mass:
273.046g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
88.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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