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115658-97-4 | Carbamic acid, N-(3-isocyanatophenyl)methyl-, hexyl ester
CAS No: 115658-97-4 Catalog No: AG000GP9 MDL No:
Product Description
Catalog Number:
AG000GP9
Chemical Name:
Carbamic acid, N-(3-isocyanatophenyl)methyl-, hexyl ester
CAS Number:
115658-97-4
Molecular Formula:
C15H20N2O3
Molecular Weight:
276.3309
IUPAC Name:
hexyl N-[3-(isocyanatomethyl)phenyl]carbamate
InChI:
InChI=1S/C15H20N2O3/c1-2-3-4-5-9-20-15(19)17-14-8-6-7-13(10-14)11-16-12-18/h6-8,10H,2-5,9,11H2,1H3,(H,17,19)
InChI Key:
XDUQVUJJYMLATO-UHFFFAOYSA-N
SMILES:
CCCCCCOC(=O)NCc1cccc(c1)N=C=O
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.147g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.336g/mol
Monoisotopic Mass:
276.147g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
67.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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