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84028-89-7 molecular structure
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ethyl (2R)-2-(trifluoromethanesulfonyloxy)propanoate

ChemBase ID: 152295
Molecular Formular: C6H9F3O5S
Molecular Mass: 250.1928696
Monoisotopic Mass: 250.01227905
SMILES and InChIs

SMILES:
CCOC(=O)[C@@H](C)OS(=O)(=O)C(F)(F)F
Canonical SMILES:
CCOC(=O)[C@H](OS(=O)(=O)C(F)(F)F)C
InChI:
InChI=1S/C6H9F3O5S/c1-3-13-5(10)4(2)14-15(11,12)6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1
InChIKey:
RYSBPHXTNVWICH-SCSAIBSYSA-N

Cite this record

CBID:152295 http://www.chembase.cn/molecule-152295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2R)-2-(trifluoromethanesulfonyloxy)propanoate
IUPAC Traditional name
ethyl (2R)-2-(trifluoromethanesulfonyloxy)propanoate
Synonyms
Ethyl O-trifluoromethanesulfonyl-D-lactate
Ethyl D-lactate 2-O-triflate
Ethyl (R)-2-(trifluoromethylsulfonyloxy)propionate
O-三氟甲烷磺酰基-D-乳酸乙酯
D-乳酸2-O-三氟甲磺酸乙酯
(R)-2-(三氟甲基磺酰氧基)丙酸乙酯
CAS Number
84028-89-7
MDL Number
MFCD00674552
Beilstein Number
5271893
PubChem SID
162246440
24889537
PubChem CID
10999437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
91724 external link Add to cart Please log in.
Data Source Data ID
PubChem 10999437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0754473  LogD (pH = 7.4) 2.0754473 
Log P 2.0754473  Molar Refractivity 41.5604 cm3
Polarizability 17.413935 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.342 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.375 expand Show data source
Optical Rotation
[α]20/D +42±2°, neat 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
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
-20°C expand Show data source
Purity
≥97.0% expand Show data source
Contains
~1% magnesium oxide as stabilizer (white solid) expand Show data source
Empirical Formula (Hill Notation)
C6H9F3O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 91724 external link
Caution
may discolor to brown on storage
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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