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2059-76-9 | Benzene, 1-iodo-4-isothiocyanato-
CAS No: 2059-76-9 Catalog No: AG002AF1 MDL No:MFCD00041091
Product Description
Catalog Number:
AG002AF1
Chemical Name:
Benzene, 1-iodo-4-isothiocyanato-
CAS Number:
2059-76-9
Molecular Formula:
C7H4INS
Molecular Weight:
261.0828
MDL Number:
MFCD00041091
IUPAC Name:
1-iodo-4-isothiocyanatobenzene
InChI:
InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChI Key:
SNLGBRZZFRSXHA-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)I
NSC Number:
129262
Properties
Complexity:
146
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.911g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.08g/mol
Monoisotopic Mass:
260.911g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
Literature
| Title | Journal |
|---|---|
| 4-iodophenyl isothiocyanate: a neuroprotective compound. | Restorative neurology and neuroscience 20120101 |
| Passive and active fragment ion mass defect labeling: distinct proteomics potential of iodine-based reagents. | Analytical chemistry 20090801 |
| Averagine-scaling analysis and fragment ion mass defect labeling in peptide mass spectrometry. | Analytical chemistry 20081001 |
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