Ethyl 2,3-dibromo-3-phenylpropionate

C₁₁H₁₂Br₂O₂CAS 5464-70-0336.02 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₁H₁₂Br₂O₂
Molar mass: 336.02 g/mol
Exact mass: 333.9204 Da
logP: 3.45Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P271, P280, P302+P352, P304+P340, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5464-70-0

SMILES

CCOC(=O)C(C(C1=CC=CC=C1)Br)Br

InChIKey

CCYOCUPSKJUNMD-UHFFFAOYSA-N

InChI

InChI=1S/C11H12Br2O2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Ethyl 2,3-dibromo-3-phenylpropanoate

Work with Ethyl 2,3-dibromo-3-phenylpropionate

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

Ethyl α-bromobenzeneacetate2882-19-166 % similar Diethyl phenylmalonate83-13-662 % similar Ethyl α-chlorobenzeneacetate4773-33-559 % similar (-)-Ethyl mandelate10606-72-157 % similar L-(+)-Mandelic acid ethyl ester13704-09-157 % similar (±)-Ethyl mandelate4358-88-757 % similar (±)-Ethyl mandelate774-40-357 % similar Ethyl 3-phenylglycidate121-39-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook