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113419-26-4 | Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-5-methyl-
CAS No: 113419-26-4 Catalog No: AG0008IM MDL No:
Product Description
Catalog Number:
AG0008IM
Chemical Name:
Benzene, 1-(1,1-dimethylethyl)-2,4-diisocyanato-5-methyl-
CAS Number:
113419-26-4
Molecular Formula:
C13H14N2O2
Molecular Weight:
230.2625
IUPAC Name:
1-tert-butyl-2,4-diisocyanato-5-methylbenzene
InChI:
InChI=1S/C13H14N2O2/c1-9-5-10(13(2,3)4)12(15-8-17)6-11(9)14-7-16/h5-6H,1-4H3
InChI Key:
AFTFYRMJFUPHIE-UHFFFAOYSA-N
SMILES:
O=C=Nc1cc(N=C=O)c(cc1C)C(C)(C)C
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.106g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.267g/mol
Monoisotopic Mass:
230.106g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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