Methyl 2-bromo-2-(4-chlorophenyl)acetate

C9H8BrClO2CAS 24091-92-7263.51 g/mol

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OOClBr
Alkyl halideAryl halideEster

Properties

Molecular formula
C9H8BrClO2
Molar mass
263.51 g/mol
Exact mass
261.9396 Da
logP
2.95Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
24091-92-7
SMILES
COC(=O)C(C1=CC=C(C=C1)Cl)Br
InChIKey
LWQLLIVTGSMSCT-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrClO2/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8H,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.39 (m, J = 7.7 Hz, 2H), 7.34 (m, J = 7.7 Hz, 2H), 6.08 (s, 1H), 3.67 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.0, 135.5, 134.6, 129.4, 128.8, 58.5, 51.7.
[M + H]+
[M + H]+ Calcd for C9H9BrClO2 262.9469
[M + Na]+
[M + Na]+ Calcd for C9H8BrClNaO2 284.9288
[M − H]−
[M − H]− Calcd for C9H7BrClO2 260.9323
Elemental analysis
Anal. Calcd for C9H8BrClO2: C, 41.02; H, 3.06.

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Names and synonyms

1 name
  • 2'-Bromo-4-chlorophenylacetic acid methyl ester

Work with Methyl 2-bromo-2-(4-chlorophenyl)acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

alpha-Bromo-4-chlorophenylacetic acid3381-73-554 % similar DL-(p-Chlorophenyl)alanine methyl ester hydrochloride14173-40-147 % similar 4-Chloro-D-phenylalanine methyl ester hydrochloride33965-47-847 % similar Methyl 4-chlorobenzoate1126-46-146 % similar Ethyl α-bromobenzeneacetate2882-19-143 % similar Methyl 4-chlorobenzeneacetate52449-43-143 % similar Methyl alpha-phenylbenzeneacetate3469-00-942 % similar Methyl 2-bromo-3-methylbutanoate26330-51-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 5-bromo-2-chlorobenzoate76008-73-6 Methyl α-bromo-2-chlorobenzeneacetate85259-19-4

Elsewhere

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