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149325-41-7 | Benzoic acid, 4-(2-bromoethyl)-, 1,1-dimethylethyl ester
CAS No: 149325-41-7 Catalog No: AG001LKP MDL No:
Product Description
Catalog Number:
AG001LKP
Chemical Name:
Benzoic acid, 4-(2-bromoethyl)-, 1,1-dimethylethyl ester
CAS Number:
149325-41-7
Molecular Formula:
C13H17BrO2
Molecular Weight:
285.1769
IUPAC Name:
tert-butyl 4-(2-bromoethyl)benzoate
InChI:
InChI=1S/C13H17BrO2/c1-13(2,3)16-12(15)11-6-4-10(5-7-11)8-9-14/h4-7H,8-9H2,1-3H3
InChI Key:
CZUQCUGQLJSZOY-UHFFFAOYSA-N
SMILES:
BrCCc1ccc(cc1)C(=O)OC(C)(C)C
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.041g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.181g/mol
Monoisotopic Mass:
284.041g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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