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Home > Nitro Compounds > 175135-67-8
175135-67-8 | Benzonitrile, 5-nitro-2-[(phenylmethyl)thio]-
CAS No: 175135-67-8 Catalog No: AG00207D MDL No:MFCD00067808
Product Description
Catalog Number:
AG00207D
Chemical Name:
Benzonitrile, 5-nitro-2-[(phenylmethyl)thio]-
CAS Number:
175135-67-8
Molecular Formula:
C14H10N2O2S
Molecular Weight:
270.3064
MDL Number:
MFCD00067808
IUPAC Name:
2-benzylsulfanyl-5-nitrobenzonitrile
InChI:
InChI=1S/C14H10N2O2S/c15-9-12-8-13(16(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-8H,10H2
InChI Key:
UVENNUQTKADSQA-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1SCc1ccccc1)[N+](=O)[O-]
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.046g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
270.306g/mol
Monoisotopic Mass:
270.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
94.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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