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887-90-1 | 2,1-Benzisoxazole,5-bromo-3-(4-chlorophenyl)-
CAS No: 887-90-1 Catalog No: AG004B1F MDL No:
Product Description
Catalog Number:
AG004B1F
Chemical Name:
2,1-Benzisoxazole,5-bromo-3-(4-chlorophenyl)-
CAS Number:
887-90-1
Molecular Formula:
C13H7BrClNO
Molecular Weight:
308.5578
IUPAC Name:
5-bromo-3-(4-chlorophenyl)-2,1-benzoxazole
InChI:
InChI=1S/C13H7BrClNO/c14-9-3-6-12-11(7-9)13(17-16-12)8-1-4-10(15)5-2-8/h1-7H
InChI Key:
XPEAUKHERPSOLK-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)c1onc2c1cc(Br)cc2
NSC Number:
406613
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.94g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
308.559g/mol
Monoisotopic Mass:
306.94g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
26A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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