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167830-43-5 | Benzoic acid, 4-bromo-3,5-dimethoxy-, 1,1-dimethylethyl ester
CAS No: 167830-43-5 Catalog No: AG001XMS MDL No:
Product Description
Catalog Number:
AG001XMS
Chemical Name:
Benzoic acid, 4-bromo-3,5-dimethoxy-, 1,1-dimethylethyl ester
CAS Number:
167830-43-5
Molecular Formula:
C13H17BrO4
Molecular Weight:
317.1757
IUPAC Name:
tert-butyl 4-bromo-3,5-dimethoxybenzoate
InChI:
InChI=1S/C13H17BrO4/c1-13(2,3)18-12(15)8-6-9(16-4)11(14)10(7-8)17-5/h6-7H,1-5H3
InChI Key:
UAECIQRZECFONO-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1Br)OC)C(=O)OC(C)(C)C
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.031g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
317.179g/mol
Monoisotopic Mass:
316.031g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
44.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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