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86728-85-0 molecular structure
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ethyl (3S)-4-chloro-3-hydroxybutanoate

ChemBase ID: 149285
Molecular Formular: C6H11ClO3
Molecular Mass: 166.60274
Monoisotopic Mass: 166.03967189
SMILES and InChIs

SMILES:
CCOC(=O)C[C@@H](CCl)O
Canonical SMILES:
CCOC(=O)C[C@@H](CCl)O
InChI:
InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKey:
ZAJNMXDBJKCCAT-YFKPBYRVSA-N

Cite this record

CBID:149285 http://www.chembase.cn/molecule-149285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (3S)-4-chloro-3-hydroxybutanoate
IUPAC Traditional name
ethyl (3S)-4-chloro-3-hydroxybutanoate
Synonyms
Ethyl S-4-chloro-3-hydroxybutyrate
(S)-(-)-4-Chloro-3-hydroxybutyric acid ethyl ester
Ethyl (S)-(-)-4-chloro-3-hydroxybutyrate
ethyl (3S)-4-chloro-3-hydroxybutanoate
(S)-(-)-4-氯-3-羟基丁酸乙酯
CAS Number
86728-85-0
MDL Number
MFCD00211241
Beilstein Number
4657170
PubChem SID
24890076
24869707
162243453
PubChem CID
7019277

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.106546  H Acceptors
H Donor LogD (pH = 5.5) 0.4233779 
LogD (pH = 7.4) 0.4233778  Log P 0.4233779 
Molar Refractivity 37.5765 cm3 Polarizability 15.120999 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
93-95 °C/5 mmHg(lit.) expand Show data source
93-95°C/5mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.19 g/mL at 25 °C(lit.) expand Show data source
1.190 expand Show data source
Refractive Index
1.4530 expand Show data source
n20/D 1.453 expand Show data source
n20/D 1.453(lit.) expand Show data source
Optical Rotation
[α]20/D -14°, neat(lit.) expand Show data source
[α]23/D -14°, neat expand Show data source
-14 (neat) expand Show data source
Hydrophobicity(logP)
0.578 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-38-41 expand Show data source
22-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
H318-H315-H302-H312-H332 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P337+P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥95.0% (GC) expand Show data source
95% expand Show data source
96% expand Show data source
98% expand Show data source
98%, ee 98% expand Show data source
Grade
purum expand Show data source
Optical Purity
ee: 97% (GLC) expand Show data source
enantiomeric ratio: ≥98.0:2.0 (GC) expand Show data source
Linear Formula
ClCH2CH(OH)CH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 460524 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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