chempirical

cis-[2-Bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate

C18H15BrCl2O4CAS 61397-56-6446.12 g/mol

Open in Covalent MOL file
OOOBrClClO
AcetalAlkyl halideAryl halideEsterEther

Properties

Molecular formula
C18H15BrCl2O4
Molar mass
446.12 g/mol
Exact mass
443.9531 Da
Melting point
116–117 °C
logP
4.81Crippen estimate
Polar surface area
44.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
61397-56-6
SMILES
O=C(OC[C@H]1CO[C@](CBr)(c2ccc(Cl)cc2Cl)O1)c1ccccc1
InChIKey
OXUPOIXSQGXRGF-SHTGXJIWNA-N
InChI
InChI=1/C18H15BrCl2O4/c19-11-18(15-7-6-13(20)8-16(15)21)24-10-14(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,14H,9-11H2/t14-,18-/s2

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Names and synonyms

4 names
  • 1,3-Dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, 4-benzoate, (2R,4R)-rel-
  • 1,3-Dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, benzoate, cis-
  • 1,3-Dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, benzoate, (2R,4R)-rel-
  • (2R,4R)-Rel-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-methanol benzoate

Work with cis-[2-Bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate

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Similar compounds

2-(Bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane60207-89-860 % similar 2-(Bromomethyl)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolane873012-43-245 % similar Glyceryl tribenzoate614-33-544 % similar 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-67914-86-740 % similar Propiconazole60207-90-140 % similar 2,4-Dichlorobenzophenone19811-05-338 % similar Ketoconazole65277-42-138 % similar Elubiol67914-69-637 % similar

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

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