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102561-47-7 | Benzoic acid, 4-isocyanato-, butyl ester
CAS No: 102561-47-7 Catalog No: AG0007QL MDL No:MFCD00037043
Product Description
Catalog Number:
AG0007QL
Chemical Name:
Benzoic acid, 4-isocyanato-, butyl ester
CAS Number:
102561-47-7
Molecular Formula:
C12H13NO3
Molecular Weight:
219.2365
MDL Number:
MFCD00037043
IUPAC Name:
butyl 4-isocyanatobenzoate
InChI:
InChI=1S/C12H13NO3/c1-2-3-8-16-12(15)10-4-6-11(7-5-10)13-9-14/h4-7H,2-3,8H2,1H3
InChI Key:
PVCGQSQNUXNTNA-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1ccc(cc1)N=C=O
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.24g/mol
Monoisotopic Mass:
219.09g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
55.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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