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15585-98-5 | Butane, 2-isocyanato-
CAS No: 15585-98-5 Catalog No: AG001O9M MDL No:MFCD01863680
Product Description
Catalog Number:
AG001O9M
Chemical Name:
Butane, 2-isocyanato-
CAS Number:
15585-98-5
Molecular Formula:
C5H9NO
Molecular Weight:
99.1311
MDL Number:
MFCD01863680
IUPAC Name:
2-isocyanatobutane
InChI:
InChI=1S/C5H9NO/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
InChI Key:
DUUSMHZSZWMNCB-UHFFFAOYSA-N
SMILES:
CC(N=C=O)CC
Properties
Complexity:
84.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
99.068g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
99.133g/mol
Monoisotopic Mass:
99.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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