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160952-57-8 | Benzoic acid, 3-bromo-4-methyl-, 1,1-dimethylethyl ester
CAS No: 160952-57-8 Catalog No: AG001VJ2 MDL No:
Product Description
Catalog Number:
AG001VJ2
Chemical Name:
Benzoic acid, 3-bromo-4-methyl-, 1,1-dimethylethyl ester
CAS Number:
160952-57-8
Molecular Formula:
C12H15BrO2
Molecular Weight:
271.1503
IUPAC Name:
tert-butyl 3-bromo-4-methylbenzoate
InChI:
InChI=1S/C12H15BrO2/c1-8-5-6-9(7-10(8)13)11(14)15-12(2,3)4/h5-7H,1-4H3
InChI Key:
RZOLYFYFBRHPQS-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(c(c1)Br)C)OC(C)(C)C
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.026g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.154g/mol
Monoisotopic Mass:
270.026g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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