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87740-12-3 | Benzene, 1-chloro-4-[[(4-nitrophenyl)thio]methyl]-
CAS No: 87740-12-3 Catalog No: AG008DBX MDL No:
Product Description
Catalog Number:
AG008DBX
Chemical Name:
Benzene, 1-chloro-4-[[(4-nitrophenyl)thio]methyl]-
CAS Number:
87740-12-3
Molecular Formula:
C13H10ClNO2S
Molecular Weight:
279.7420
IUPAC Name:
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
InChI:
InChI=1S/C13H10ClNO2S/c14-11-3-1-10(2-4-11)9-18-13-7-5-12(6-8-13)15(16)17/h1-8H,9H2
InChI Key:
ZSWIHXJAJRRDKD-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)CSc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.012g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
279.738g/mol
Monoisotopic Mass:
279.012g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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