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100616-00-0 | Carbamic acid, N-(3-isocyanato-4-methylphenyl)-, butyl ester
CAS No: 100616-00-0 Catalog No: AG0002HW MDL No:
Product Description
Catalog Number:
AG0002HW
Chemical Name:
Carbamic acid, N-(3-isocyanato-4-methylphenyl)-, butyl ester
CAS Number:
100616-00-0
Molecular Formula:
C13H16N2O3
Molecular Weight:
248.2777
IUPAC Name:
butyl N-(3-isocyanato-4-methylphenyl)carbamate
InChI:
InChI=1S/C13H16N2O3/c1-3-4-7-18-13(17)15-11-6-5-10(2)12(8-11)14-9-16/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
InChI Key:
HHTHPNHCJOJTRJ-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)Nc1ccc(c(c1)N=C=O)C
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.282g/mol
Monoisotopic Mass:
248.116g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
67.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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