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1306763-53-0 | Benzoic acid, 3-bromo-5-(trifluoromethoxy)-, methyl ester
CAS No: 1306763-53-0 Catalog No: AG000USH MDL No:MFCD09999511
Product Description
Catalog Number:
AG000USH
Chemical Name:
Benzoic acid, 3-bromo-5-(trifluoromethoxy)-, methyl ester
CAS Number:
1306763-53-0
Molecular Formula:
C9H6BrF3O3
Molecular Weight:
299.0413
MDL Number:
MFCD09999511
IUPAC Name:
methyl 3-bromo-5-(trifluoromethoxy)benzoate
InChI:
InChI=1S/C9H6BrF3O3/c1-15-8(14)5-2-6(10)4-7(3-5)16-9(11,12)13/h2-4H,1H3
InChI Key:
VYCKPWPOXYIYQQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(cc(c1)Br)OC(F)(F)F
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.945g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.043g/mol
Monoisotopic Mass:
297.945g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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