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116352-87-5 | Carbamic acid, (3-isocyanato-2-methylphenyl)-, butyl ester (9CI)
CAS No: 116352-87-5 Catalog No: AG000C9E MDL No:
Product Description
Catalog Number:
AG000C9E
Chemical Name:
Carbamic acid, (3-isocyanato-2-methylphenyl)-, butyl ester (9CI)
CAS Number:
116352-87-5
Molecular Formula:
C13H16N2O3
Molecular Weight:
248.2777
IUPAC Name:
butyl N-(3-isocyanato-2-methylphenyl)carbamate
InChI:
InChI=1S/C13H16N2O3/c1-3-4-8-18-13(17)15-12-7-5-6-11(10(12)2)14-9-16/h5-7H,3-4,8H2,1-2H3,(H,15,17)
InChI Key:
VHSMHSUHANNHSQ-UHFFFAOYSA-N
SMILES:
Cc1c(NC(=O)OCCCC)cccc1N=C=O
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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