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Home > Nitro Compounds > 13471-68-6
13471-68-6 | 2-METHYL-5-NITROPHENYL ISOCYANATE
CAS No: 13471-68-6 Catalog No: AG003HNR MDL No:MFCD00014718
Product Description
Catalog Number:
AG003HNR
Chemical Name:
2-METHYL-5-NITROPHENYL ISOCYANATE
CAS Number:
13471-68-6
MDL Number:
MFCD00014718
IUPAC Name:
2-isocyanato-1-methyl-4-nitrobenzene
InChI:
InChI=1S/C8H6N2O3/c1-6-2-3-7(10(12)13)4-8(6)9-5-11/h2-4H,1H3
InChI Key:
PQFOUIMVTGBFRN-UHFFFAOYSA-N
NSC Number:
158457
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.038g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.147g/mol
Monoisotopic Mass:
178.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
75.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Synthesis of adducts with amino acids as potential dosimeters for the biomonitoring of humans exposed to toluenediisocyanate. | Chemical research in toxicology 20011201 |
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