Ethyl (3S)-4-chloro-3-hydroxybutanoate

C₆H₁₁ClO₃CAS 86728-85-0166.60 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Ester

Properties

Molecular formula: C₆H₁₁ClO₃
Molar mass: 166.60 g/mol
Exact mass: 166.0397 Da
Density: 1.0297 g/mL (at 25 °C)
Boiling point: 95 °C (at 3 Torr)
logP: 0.54Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed95.7% of notifiers
H315 Causes skin irritation10.9% of notifiers
H318 Causes serious eye damage97.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P501

Identifiers

CAS number

86728-85-0

SMILES

CCOC(=O)C[C@H](O)CCl

InChIKey

ZAJNMXDBJKCCAT-YFKPBYRVSA-N

InChI

InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1

Weigh it out

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

Names and synonyms

11 names

Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (3S)-
Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (S)-
Ethyl (S)-γ-chloro-β-hydroxybutyrate
Ethyl (3S)-4-chloro-3-hydroxybutyrate
Ethyl (S)-4-chloro-3-hydroxybutyrate
(3S)-4-Chloro-3-hydroxybutyric acid ethyl ester
Ethyl (S)-4-chloro-3-hydroxybutanoate
(S)-4-Chloro-3-hydroxybutanoic acid ethyl ester
Ethyl (S)-(+)-4-chloro-3-hydroxybutanoate
(-)-Ethyl 4-chloro-3-hydroxybutyrate
(-)-Ethyl (s)-4-chloro-3-hydroxybutyrate

Work with Ethyl (3S)-4-chloro-3-hydroxybutanoate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate90866-33-4Enantiomer Ethyl 4-chloro-3-hydroxybutyrate10488-69-4Stereo not defined

Similar compounds

Diethyl 3-hydroxyglutarate32328-03-376 % similar (±)-Ethyl 3-hydroxyhexanoate2305-25-165 % similar Ethyl (3S)-4-bromo-3-hydroxybutanoate95537-36-365 % similar (R)-4-Chloro-3-hydroxybutyric acid methyl ester88496-70-264 % similar Ethyl (3R)-4-cyano-3-hydroxybutanoate141942-85-061 % similar Ethyl (3S)-4-cyano-3-hydroxybutanoate312745-91-861 % similar Ethyl (3R)-3-hydroxybutanoate24915-95-556 % similar Ethyl 3-hydroxybutyrate35608-64-156 % similar

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

Same formula

Ethyl 2-(2-chloroethoxy)acetate17229-14-0 1-Chloroethyl 1-methylethyl carbonate98298-66-9

Elsewhere

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