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16503-47-2 | Benzenebutanoic acid, α-bromo-, methyl ester
CAS No: 16503-47-2 Catalog No: AG001V80 MDL No:
Product Description
Catalog Number:
AG001V80
Chemical Name:
Benzenebutanoic acid, α-bromo-, methyl ester
CAS Number:
16503-47-2
Molecular Formula:
C11H13BrO2
Molecular Weight:
257.1237
IUPAC Name:
methyl 2-bromo-4-phenylbutanoate
InChI:
InChI=1S/C11H13BrO2/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChI Key:
UIZZMKUFGKXJNR-UHFFFAOYSA-N
SMILES:
COC(=O)C(CCc1ccccc1)Br
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:
3.3
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