chempirical

Bromopropylate

C17H16Br2O3CAS 18181-80-1428.12 g/mol

Open in Covalent MOL file
OOOHBrBr
AlcoholAryl halideEster

Properties

Molecular formula
C17H16Br2O3
Molar mass
428.12 g/mol
Exact mass
425.9466 Da
Melting point
77 °C
logP
4.40Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Identifiers

CAS number
18181-80-1
SMILES
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey
FOANIXZHAMJWOI-UHFFFAOYSA-N
InChI
InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3

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Names and synonyms

15 names · show all
  • Benzeneacetic acid, 4-bromo-α-(4-bromophenyl)-α-hydroxy-, 1-methylethyl ester
  • Benzilic acid, 4,4′-dibromo-, isopropyl ester
  • Geigy 19851
  • Isopropyl 4,4′-dibromobenzilate
  • GS 19851
  • Neoron (pesticide)
  • Isopropyl dibromobenzilate
  • Acarol
  • Phenisobromolate
  • Folbex VA
  • Akpin
  • Neoron
  • Nanocron
  • Akpinol
  • Isopropyl bis(4-bromophenyl)glycolate

Work with Bromopropylate

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

Methyl 2-(4-bromophenyl)-2-methylpropanoate154825-97-544 % similar Methyl benzilate76-89-143 % similar Chlorobenzilate510-15-640 % similar 1-Methylethyl 2-bromo-2-methylpropanoate51368-55-940 % similar Ethyl benzilate52182-15-740 % similar 2-(4-Bromophenyl)-2-methylpropanoic acid32454-35-640 % similar Isopropyl trifluoroacetate400-38-438 % similar Clidinium bromide3485-62-937 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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