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1884-29-3 | Benzenepropanoic acid, β-bromo-, ethyl ester
CAS No: 1884-29-3 Catalog No: AG002GV8 MDL No:
Product Description
Catalog Number:
AG002GV8
Chemical Name:
Benzenepropanoic acid, β-bromo-, ethyl ester
CAS Number:
1884-29-3
Molecular Formula:
C11H13BrO2
Molecular Weight:
257.1237
IUPAC Name:
ethyl 3-bromo-3-phenylpropanoate
InChI:
InChI=1S/C11H13BrO2/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChI Key:
UJSACSSBHKEXIH-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(c1ccccc1)Br
NSC Number:
62191
Properties
Complexity:
176
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.01g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
257.127g/mol
Monoisotopic Mass:
256.01g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Ethyl 4-acetyl-5-oxo-3-phenyl-hexa-noate. | Acta crystallographica. Section E, Structure reports online 20110401 |
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