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113445-97-9 | Benzoic acid, 4-bromo-, 2,2,2-trifluoro-1-isocyanato-1-phenylethyl ester
CAS No: 113445-97-9 Catalog No: AG0008LU MDL No:
Product Description
Catalog Number:
AG0008LU
Chemical Name:
Benzoic acid, 4-bromo-, 2,2,2-trifluoro-1-isocyanato-1-phenylethyl ester
CAS Number:
113445-97-9
Molecular Formula:
C16H9BrF3NO3
Molecular Weight:
400.1468
IUPAC Name:
(2,2,2-trifluoro-1-isocyanato-1-phenylethyl) 4-bromobenzoate
InChI:
InChI=1S/C16H9BrF3NO3/c17-13-8-6-11(7-9-13)14(23)24-15(21-10-22,16(18,19)20)12-4-2-1-3-5-12/h1-9H
InChI Key:
CULKIWFNPXOSTD-UHFFFAOYSA-N
SMILES:
O=C=NC(C(F)(F)F)(c1ccccc1)OC(=O)c1ccc(cc1)Br
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.972g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.151g/mol
Monoisotopic Mass:
398.972g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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