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247186-51-2 | Benzoic acid, 4-bromo-3-methoxy-, 1,1-dimethylethyl ester
CAS No: 247186-51-2 Catalog No: AG002P6G MDL No:MFCD08436063
Product Description
Catalog Number:
AG002P6G
Chemical Name:
Benzoic acid, 4-bromo-3-methoxy-, 1,1-dimethylethyl ester
CAS Number:
247186-51-2
Molecular Formula:
C12H15BrO3
Molecular Weight:
287.1497
MDL Number:
MFCD08436063
IUPAC Name:
tert-butyl 4-bromo-3-methoxybenzoate
InChI:
InChI=1S/C12H15BrO3/c1-12(2,3)16-11(14)8-5-6-9(13)10(7-8)15-4/h5-7H,1-4H3
InChI Key:
QVCCBRWZXNOFCC-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1Br)C(=O)OC(C)(C)C
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.02g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
287.153g/mol
Monoisotopic Mass:
286.02g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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