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36394-75-9 molecular structure
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(2S)-1-chloro-1-oxopropan-2-yl acetate

ChemBase ID: 145841
Molecular Formular: C5H7ClO3
Molecular Mass: 150.56028
Monoisotopic Mass: 150.00837176
SMILES and InChIs

SMILES:
C[C@@H](C(=O)Cl)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H](C(=O)Cl)C
InChI:
InChI=1S/C5H7ClO3/c1-3(5(6)8)9-4(2)7/h3H,1-2H3/t3-/m0/s1
InChIKey:
ALHZEIINTQJLOT-VKHMYHEASA-N

Cite this record

CBID:145841 http://www.chembase.cn/molecule-145841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-chloro-1-oxopropan-2-yl acetate
IUPAC Traditional name
(2S)-1-chloro-1-oxopropan-2-yl acetate
Synonyms
AP-Cl
O-Acetyl-L-lactyl chloride
(S)-(-)-2-Acetoxypropionyl chloride
2-过氧乙酰丙酰氯
(S)-(-)-2-乙酰氧基丙酰氯
CAS Number
36394-75-9
MDL Number
MFCD00145252
Beilstein Number
1722943
PubChem SID
24845097
162240043
24868317
PubChem CID
11094804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11094804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.345482  H Acceptors
H Donor LogD (pH = 5.5) 0.5026255 
LogD (pH = 7.4) 0.5026255  Log P 0.5026255 
Molar Refractivity 31.8498 cm3 Polarizability 12.820691 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
50 °C/5 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.189 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.423 expand Show data source
n20/D 1.423(lit.) expand Show data source
Optical Rotation
[α]20/D -31°, c = 4 in chloroform expand Show data source
[α]20/D -33.0±2°, c = 4% in chloroform expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (AT) expand Show data source
97% expand Show data source
Grade
for chiral derivatization expand Show data source
Optical Purity
enantiomeric ratio: ≥97:3 (GC) expand Show data source
Linear Formula
CH3CH(O2CCH3)COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 447056 external link
Packaging
1, 5 g in glass bottle
Application
Frequently used chiral building block.1,2 Also used to resolve a bicyclic α-hydroxylactone3 and to prepare chiral phosphonates used in an enantiomeric excess assay of unprotected amino acids.4 Useful chiral derivatizing agent.5
Sigma Aldrich - 00877 external link
Other Notes
Chiral derivatizing agent for the det. of enantiomeric purity of alcohols by GC or NMR1,2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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