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3966-32-3 molecular structure
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(2R)-2-methoxy-2-phenylacetic acid

ChemBase ID: 130932
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
CO[C@H](c1ccccc1)C(=O)O
Canonical SMILES:
CO[C@H](c1ccccc1)C(=O)O
InChI:
InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)/t8-/m1/s1
InChIKey:
DIWVBIXQCNRCFE-MRVPVSSYSA-N

Cite this record

CBID:130932 http://www.chembase.cn/molecule-130932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-methoxy-2-phenylacetic acid
IUPAC Traditional name
(R)-methoxy(phenyl)acetic acid
Synonyms
O-Methyl-D-mandelic acid
(R)-(-)-α-Methoxyphenylacetic acid
(2R)-2-methoxy-2-phenylacetic acid
O-甲基-D-扁桃酸
(R)-(-)-α-甲氧基苯乙酸
CAS Number
3966-32-3
EC Number
223-580-9
MDL Number
MFCD00004250
Beilstein Number
2209198
PubChem SID
24883696
24854965
162225210
24883692
PubChem CID
2724294

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724294 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.86125  H Acceptors
H Donor LogD (pH = 5.5) -0.104102835 
LogD (pH = 7.4) -1.6942174  Log P 1.5389621 
Molar Refractivity 43.455 cm3 Polarizability 17.063671 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
64-67 °C expand Show data source
66 - 68°C expand Show data source
66-68 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -146°, c = 0.5 in ethanol expand Show data source
[α]20/D -147±3°, c = 0.5% in ethanol expand Show data source
[α]20/D -149±2°, c = 0.5% in ethanol expand Show data source
Hydrophobicity(logP)
1.364 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
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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
≥99.0% expand Show data source
≥99.0% (T) expand Show data source
95% expand Show data source
99% expand Show data source
Grade
for chiral derivatization expand Show data source
purum expand Show data source
Optical Purity
enantiomeric ratio: ≥99.5:0.5 (HPLC) expand Show data source
Linear Formula
C6H5CH(OCH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 248967 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 65212 external link
Other Notes
Reagent used for the resolution of alcohols and the determination of enantiomeric purity1,2,3,4
Sigma Aldrich - 65209 external link
Other Notes
Chiral reagent for the det. of enantiomeric purity and absolute configuration of sec-alcohols and α-chiral amines by NMR1,2; Analysis of amines using the ONSu ester3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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