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Home > Nitro Compounds > 13203-40-2
13203-40-2 | Benzene, 1-(2-isothiocyanatoethyl)-4-nitro-
CAS No: 13203-40-2 Catalog No: AG00103R MDL No:
Product Description
Catalog Number:
AG00103R
Chemical Name:
Benzene, 1-(2-isothiocyanatoethyl)-4-nitro-
CAS Number:
13203-40-2
Molecular Formula:
C9H8N2O2S
Molecular Weight:
208.2370
IUPAC Name:
1-(2-isothiocyanatoethyl)-4-nitrobenzene
InChI:
InChI=1S/C9H8N2O2S/c12-11(13)9-3-1-8(2-4-9)5-6-10-7-14/h1-4H,5-6H2
InChI Key:
SRVNJDBBDLYDLP-UHFFFAOYSA-N
SMILES:
S=C=NCCc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.031g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
208.235g/mol
Monoisotopic Mass:
208.031g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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