Free Chemical Databases
-
[Synonyms]
NCIOpen2_007545
NSC56761
SBB001327
Methyl 2,3-dibromo-3-phenylpropanoate
Hydrocinnamic acid, .alpha.,.beta.-dibromo-, methyl ester
21770-48-9
[Structure]
[ Properties Computed from Structure]
Molecular Weight 321.9932 [g/mol] Molecular Formula C10H10Br2O2 XLogP 3.2 H-Bond Donor 0 H-Bond Acceptor 2 Rotatable Bond Count 4 Exact Mass 321.902708 MonoIsotopic Mass 319.904755 Topological Polar Surface Area 26.3 Heavy Atom Count 14 Formal Charge 0 Complexity 191 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: methyl 2,3-dibromo-3-phenylpropanoate
Canonical SMILES: COC(=O)C(C(C1=CC=CC=C1)Br)Br
InChI: InChI=1/C10H10Br2O2/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9H,1H3
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