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102561-41-1 | Benzene, 1-ethyl-2-isocyanato-3-(1-methylethyl)-
CAS No: 102561-41-1 Catalog No: AG0007PH MDL No:
Product Description
Catalog Number:
AG0007PH
Chemical Name:
Benzene, 1-ethyl-2-isocyanato-3-(1-methylethyl)-
CAS Number:
102561-41-1
Molecular Formula:
C12H15NO
Molecular Weight:
189.2536
IUPAC Name:
1-ethyl-2-isocyanato-3-propan-2-ylbenzene
InChI:
InChI=1S/C12H15NO/c1-4-10-6-5-7-11(9(2)3)12(10)13-8-14/h5-7,9H,4H2,1-3H3
InChI Key:
TVTUCESWFCLZQK-UHFFFAOYSA-N
SMILES:
O=C=Nc1c(CC)cccc1C(C)C
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.115g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
189.258g/mol
Monoisotopic Mass:
189.115g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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