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131357-92-1 | Benzene, 1-(1-isocyanato-1-methylethyl)-3-(1-methylethyl)-
CAS No: 131357-92-1 Catalog No: AG000VZW MDL No:
Product Description
Catalog Number:
AG000VZW
Chemical Name:
Benzene, 1-(1-isocyanato-1-methylethyl)-3-(1-methylethyl)-
CAS Number:
131357-92-1
Molecular Formula:
C13H17NO
Molecular Weight:
203.2802
IUPAC Name:
1-(2-isocyanatopropan-2-yl)-3-propan-2-ylbenzene
InChI:
InChI=1S/C13H17NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8,10H,1-4H3
InChI Key:
RTJGBIGSNVJSDM-UHFFFAOYSA-N
SMILES:
O=C=NC(c1cccc(c1)C(C)C)(C)C
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.131g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.285g/mol
Monoisotopic Mass:
203.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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