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64312-89-6 molecular structure
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(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride

ChemBase ID: 10383
Molecular Formular: C10H8ClF3O2
Molecular Mass: 252.6175296
Monoisotopic Mass: 252.01649184
SMILES and InChIs

SMILES:
c1cccc(c1)C(C(=O)Cl)(C(F)(F)F)OC
Canonical SMILES:
COC(C(F)(F)F)(c1ccccc1)C(=O)Cl
InChI:
InChI=1S/C10H8ClF3O2/c1-16-9(8(11)15,10(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey:
PAORVUMOXXAMPL-UHFFFAOYSA-N

Cite this record

CBID:10383 http://www.chembase.cn/molecule-10383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
IUPAC Traditional name
(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
Synonyms
(R)-(-)-MTPA-Cl
(R)-(-)-α-Methoxy-α-(trifluoromethyl)phenylacetyl chloride
(±)-α-Methoxy-α-trifluoromethylphenylacetyl chloride
3,3,3-Trifluoro-2-methoxy-2-phenylpropionyl chloride
(±)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetyl chloride
(±)-α-Methoxy-α-trifluoromethylphenylacetyl chloride
(S)-(+)-MTPA-Cl
Mosher’s acid chloride
(S)-(+)-α-Methoxy-α-trifluoromethylphenylacetyl chloride
α-Methoxy-α-trifluoromethylphenylacetyl chloride
(+/-)-2-Methoxy-2-phenyl-3,3,3-trifluoropropanoyl chloride
(+/-)-1-Methoxy-1-(trifluoromethyl)phenylacetyl chloride 99%
(R)-(-)-α-甲氧基-α-(三氟甲基)苯乙酰氯
(+/-)-a-甲氧基-a-(三氟甲基)苯乙酰氯
Mosher 酸氯化物
(S)-(+)-α-甲氧基-α-三氟甲基苯乙酰氯
α-甲氧基-α-三氟甲基苯乙酰氯
CAS Number
64312-89-6
39637-99-5
40793-68-8
20445-33-4
MDL Number
MFCD00078209
MFCD00067105
MFCD00044400
Beilstein Number
3591568
3591562
PubChem SID
24863007
24884942
24883974
24883973
160973690
PubChem CID
604961

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1033459  LogD (pH = 7.4) 3.1033459 
Log P 3.1033459  Molar Refractivity 52.7283 cm3
Polarizability 19.83953 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
213-214 °C(lit.) expand Show data source
213-214°C expand Show data source
213-214°C expand Show data source
Flash Point
188.6 °F expand Show data source
192.2 °F expand Show data source
87 °C expand Show data source
89 °C expand Show data source
89°C(192°F) expand Show data source
Density
1.327 expand Show data source
1.327 g/mL at 25 °C(lit.) expand Show data source
1.35 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.471 expand Show data source
n20/D 1.469 expand Show data source
n20/D 1.469(lit.) expand Show data source
n20/D 1.47(lit.) expand Show data source
n20/D 1.471(lit.) expand Show data source
Optical Rotation
[α]20/D +137±2°, c = 6.4% in carbon tetrachloride expand Show data source
[α]20/D -137±2°, c = 6.4% in carbon tetrachloride expand Show data source
Storage Warning
Corrosive/Store under inert gas/Hygroscopic/Keep Cold expand Show data source
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, KEEP COLD, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
II expand Show data source
Risk Statements
34 expand Show data source
34-43 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-27-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
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
H314 expand Show data source
H314-H317 expand Show data source
H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
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
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
98% expand Show data source
99% expand Show data source
Grade
Flukabrand™ ChiraSelect reagent expand Show data source
for chiral derivatization expand Show data source
Optical Purity
ee: ≥99% (GLC) expand Show data source
ee: 98% (GLC) expand Show data source
enantiomeric ratio: ≥99.5:0.5 (GC) expand Show data source
Shipped in
wet ice expand Show data source
Linear Formula
C6H5C(CF3)(OCH3)COCl expand Show data source
C6H5C(OCH3)(CF3)COCl expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 369675 external link
Application
Used in the synthesis of natural products1,2 and pheromones.3
Other Notes
doi:10.1038/nprot.2007.354
Packaging
50, 250 mg in glass bottle
Sigma Aldrich - 369667 external link
Other Notes
doi:10.1038/nprot.2007.354
Sigma Aldrich - 667773 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 423408 external link
Legal Information
Flukabrand is a trademark of Sigma-Aldrich GmbH
Sigma Aldrich - 65363 external link
Other Notes
Please note that R(-)-MTPA-Cl is derived from S(-)-MTPA
Packaging
100, 500 mg in glass bottle
Application
Ready-to-use reagent for the determination of the enantiomeric purity of alcohols and amines after derivatization1,2; doi:10.1038/nprot.2007.3543
Sigma Aldrich - 65365 external link
Application
Determination of absolute configuration of stereogenic carbinol carbons; doi:10.1038/nprot.2007.3541

REFERENCES

REFERENCES

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PATENTS

PATENTS

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