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20445-31-2 molecular structure
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(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid

ChemBase ID: 10379
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:
CO[C@@](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)/t9-/m0/s1
InChIKey:
JJYKJUXBWFATTE-VIFPVBQESA-N

Cite this record

CBID:10379 http://www.chembase.cn/molecule-10379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
IUPAC Traditional name
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
Synonyms
(-)-Mosher's acid
(S)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
(S)-(-)-α-Methoxy-α-trifluoromethylphenylacetic acid
(S)-(-)-MTPA
(S)-(-)-Mosher's acid
(2S)-2-Methoxy-2-phenyl-3,3,3-trifluoropropanoic acid 99% (99%ee)
(R)-(+)-MTPA
(R)-(+)-Mosher's acid
(R)-(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
(2R)-(+)-2-Methoxy-2-phenyl-3,3,3-trifluoropropanoic acid 99%
(-)-MTPA
(S)-(-)-α-Methoxy-α-trifluoromethylphenylacetic acid
(S)-(-)-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
20445-31-2
17257-71-5
EC Number
241-292-1
MDL Number
MFCD00064200
MFCD00004184
Beilstein Number
4684048
3591561
Merck Index
146280
PubChem SID
160973686
PubChem CID
6992788

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)
Melting Point
43-45°C expand Show data source
43-45°C expand Show data source
46-49 °C(lit.) expand Show data source
46-49°C expand Show data source
Boiling Point
105-107°C/1mm expand Show data source
111°C/1mm expand Show data source
90°C/0.1mm expand Show data source
95-97°C/0.05mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.303 expand Show data source
1.344 expand Show data source
Refractive Index
1.4730 expand Show data source
Optical Rotation
-72 (c=2 in methanol) expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT, HYGROSCOPIC, KEEP COLD expand Show data source
Irritant/Hygroscopic/Keep Cold/Store under Argon expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 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
Purity
99% expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC5063C external link
For determination of optical purities of alcohols or amines
Sigma Aldrich - M9385 external link
Other Notes
doi:10.1038/nprot.2007.354

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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