Home > Compound List > Compound details
81655-41-6 molecular structure
click picture or here to close

(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid

ChemBase ID: 10382
Molecular Formular: C10H9F3O3
Molecular Mass: 234.1718696
Monoisotopic Mass: 234.05037881
SMILES and InChIs

SMILES:
c1cccc(c1)C(C(=O)O)(C(F)(F)F)OC
Canonical SMILES:
COC(C(F)(F)F)(c1ccccc1)C(=O)O
InChI:
InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
InChIKey:
JJYKJUXBWFATTE-UHFFFAOYSA-N

Cite this record

CBID:10382 http://www.chembase.cn/molecule-10382.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
IUPAC Traditional name
(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
mosher's acid
Synonyms
(+/-)-Mosher's acid
(+/-)-MTPA
(±)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
(+/-)-1-Methoxy-1-(trifluoromethyl)phenylacetic acid 98%
(S)-(-)-α-Methoxy-α-trifluoromethylphenylacetic acid
α-Methoxy-α-(trifluoromethyl)phenylacetic acid
(+)-MTPA
(R)-(+)-α-Methoxy-α-trifluoromethylphenylacetic acid
[+]-MTPA
(+)-α-METHOXY-α-TRIFLUOROMETHYLPHENYL-ACETIC ACID
Methoxy(trifluoromethyl)phenylacetic acid
MTPA
Mosher's acid
Mosher′s acid
(±)-α-Methoxy-α-trifluoromethylphenylacetic acid
(-)-MTPA
Mosher’s acid
(S)-(-)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid
(±)-α-Methoxy-α-trifluoromethylphenylacetic acid
(+/-)-a-甲氧基-α-(三氟甲基)苯乙酸
(S)-(-)-α-甲氧基-α-三氟甲基苯乙酸
α-甲氧基-α-(三氟甲基)苯乙酸
(R)-(+)-α-甲氧基-α-三氟甲基苯乙酸
(±)-α-甲氧基-α-三氟甲基苯乙酸
Mosher 酸
(S)-(-)-α-甲氧基-α-(三氟甲基)苯乙酸
CAS Number
81655-41-6
17257-71-5
56135-03-6
20445-31-2
EC Number
000-000-0
241-292-1
243-829-5
MDL Number
MFCD00004184
MFCD00066637
MFCD00064200
Beilstein Number
4684048
2215439
3591560
PubChem SID
24849618
24883972
24859111
160973689
24883979
24883971
24883982
24849508
PubChem CID
86531
Wikipedia Title
Mosher's_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3649635  H Acceptors
H Donor LogD (pH = 5.5) 0.44897783 
LogD (pH = 7.4) -0.84149176  Log P 2.5700164 
Molar Refractivity 48.8698 cm3 Polarizability 18.41779 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)
Apperance
solid expand Show data source
Melting Point
40-44°C expand Show data source
40-45 °C expand Show data source
41-46 °C(lit.) expand Show data source
43-45°C expand Show data source
46-49 °C(lit.) expand Show data source
46-49°C (319-322 K) expand Show data source
Boiling Point
105 - 107 °C at 1 torr expand Show data source
105-107 °C/1 mmHg(lit.) expand Show data source
105-107°C/1mm expand Show data source
105-107°C/1mm expand Show data source
90 °C/0.1 mmHg expand Show data source
95-97 °C/0.05 mmHg(lit.) expand Show data source
95-98 °C/0.05 mmHg(lit.) expand Show data source
Flash Point
110°C expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.303 g/mL at 25 °C(lit.) expand Show data source
1.344 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.473(lit.) expand Show data source
n20/D 1.474(lit.) expand Show data source
n20/D 1.476(lit.) expand Show data source
Optical Rotation
[α]18/D -72°, c = 1.6 in methanol expand Show data source
[α]20/D +72±2°, c = 2% in methanol expand Show data source
[α]20/D +72°, c = 1.6 in methanol expand Show data source
[α]20/D +73±1°, c = 2% in methanol expand Show data source
[α]20/D -70°, c = 1.6 in methanol expand Show data source
[α]20/D -72±2°, c = 2% in methanol expand Show data source
[α]20/D -73±1°, c = 2% in methanol expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant expand Show data source
IRRITANT, HYGROSCOPIC, KEEP COLD expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
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
Risk Statements
36/37/38 expand Show data source
R36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (T) expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (T) expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
for chiral derivatization expand Show data source
for GC derivatization expand Show data source
puriss. expand Show data source
Optical Purity
ee: 95% (GLC) expand Show data source
ee: 99% (GLC) expand Show data source
enantiomeric ratio: ~98.5 (GC) expand Show data source
enantiomeric ratio: ≥99.5:0.5 (GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5C(OCH3)(CF3)CO2H expand Show data source
Empirical Formula (Hill Notation)
C10H9F3O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 155616 external link
Application
Derivatizing reagent for determination of enantiomeric excess by NMR.1,2
Packaging
1 g in glass bottle
Sigma Aldrich - 155268 external link
Application
Derivatizing reagent for determination of enantiomeric excess by NMR.1,2
Other Notes
doi:10.1038/nprot.2007.354
Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 156558 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 318035 external link
Other Notes
doi:10.1038/nprot.2007.354
Packaging
1 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 65369 external link
Application
Determination of absolute configuration of stereogenic carbinol carbons; doi:10.1038/nprot.2007.3541
Sigma Aldrich - 65361 external link
Application
Reagent used for the determination of the enantiomeric purity and the absolute configuration of alcohols and amines by NMR1,2; doi:10.1038/nprot.2007.3543; Review4

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle