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15845-62-2 | Benzene, 1-iodo-4-isocyanato-
CAS No: 15845-62-2 Catalog No: AG001Q7X MDL No:MFCD00013875
Product Description
Catalog Number:
AG001Q7X
Chemical Name:
Benzene, 1-iodo-4-isocyanato-
CAS Number:
15845-62-2
Molecular Formula:
C7H4INO
Molecular Weight:
245.0172
MDL Number:
MFCD00013875
IUPAC Name:
1-iodo-4-isocyanatobenzene
InChI:
InChI=1S/C7H4INO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChI Key:
KVMKUTIUJGYHBA-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1)I
Properties
Complexity:
146
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.934g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
245.019g/mol
Monoisotopic Mass:
244.934g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| Averagine-scaling analysis and fragment ion mass defect labeling in peptide mass spectrometry. | Analytical chemistry 20081001 |
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