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28556-81-2 | Benzene, 2-isocyanato-1,3-dimethyl-
CAS No: 28556-81-2 Catalog No: AG002VOS MDL No:MFCD00002012
Product Description
Catalog Number:
AG002VOS
Chemical Name:
Benzene, 2-isocyanato-1,3-dimethyl-
CAS Number:
28556-81-2
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
MDL Number:
MFCD00002012
IUPAC Name:
2-isocyanato-1,3-dimethylbenzene
InChI:
InChI=1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
InChI Key:
YQLRKXVEALTVCZ-UHFFFAOYSA-N
SMILES:
O=C=Nc1c(C)cccc1C
UNII:
2QL5MU0E0C
NSC Number:
165602
Properties
Complexity:
162
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:
1
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| From a cycloheptatrienylzirconium allyl complex to a cycloheptatrienylzirconium imidazolin-2-iminato 'pogo stick' complex with imido-type reactivity. | Inorganic chemistry 20120402 |
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