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126062-63-3 | Benzoic acid, 3-(bromomethyl)-, 1,1-dimethylethyl ester
CAS No: 126062-63-3 Catalog No: AG000QX7 MDL No:MFCD16620833
Product Description
Catalog Number:
AG000QX7
Chemical Name:
Benzoic acid, 3-(bromomethyl)-, 1,1-dimethylethyl ester
CAS Number:
126062-63-3
Molecular Formula:
C12H15BrO2
Molecular Weight:
271.1503
MDL Number:
MFCD16620833
IUPAC Name:
tert-butyl 3-(bromomethyl)benzoate
InChI:
InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3
InChI Key:
FWVVBSNKXPFYMT-UHFFFAOYSA-N
SMILES:
BrCc1cccc(c1)C(=O)OC(C)(C)C
Properties
Complexity:
220
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:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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