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40411-25-4 | 2-ETHYLPHENYL ISOCYANATE
CAS No: 40411-25-4 Catalog No: AG003H84 MDL No:MFCD00002013
Product Description
Catalog Number:
AG003H84
Chemical Name:
2-ETHYLPHENYL ISOCYANATE
CAS Number:
40411-25-4
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
MDL Number:
MFCD00002013
IUPAC Name:
1-ethyl-2-isocyanatobenzene
InChI:
InChI=1S/C9H9NO/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
InChI Key:
ZVFNUQWYLXXSJM-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccccc1CC
Properties
Complexity:
161
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.068g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
147.177g/mol
Monoisotopic Mass:
147.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Radical ring closures of 4-isocyanato carbon-centered radicals. | The Journal of organic chemistry 20030404 |
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