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3966-32-3 molecular structure
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2-methoxy-2-phenylacetic acid

ChemBase ID: 77080
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
OC(=O)C(c1ccccc1)OC
Canonical SMILES:
COC(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)
InChIKey:
DIWVBIXQCNRCFE-UHFFFAOYSA-N

Cite this record

CBID:77080 http://www.chembase.cn/molecule-77080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-2-phenylacetic acid
IUPAC Traditional name
methoxy(phenyl)acetic acid
Synonyms
Methoxy(phenyl)acetic acid
O-Methyl-DL-mandelic acid
DL-α-METHOXYPHENYLACETIC ACID
(S)-(+)-α-METHOXYPHENYL-ACETIC ACID
MOPA
(±)-α-Methoxyphenylacetic acid
(±)-α-Methoxyphenylacetic acid
α-Methoxyphenylacetic acid
(R)-(-)-α-METHOXYPHENYL-ACETIC ACID
O-甲基-DL-扁桃酸
DL-α-甲氧基苯乙酸
α-甲氧基苯乙酸
DL-α-甲氧基苯乙酸
CAS Number
3966-32-3
7021-09-2
26164-26-1
EC Number
230-300-9
247-492-5
223-580-9
MDL Number
MFCD00064217
Beilstein Number
2209197
PubChem SID
24883693
24896773
162041954
24854967
PubChem CID
107202

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)
Apperance
white crystalline expand Show data source
Melting Point
69-71 °C expand Show data source
69-71 °C(lit.) expand Show data source
69-71°C°C expand Show data source
Boiling Point
165 °C/18 mmHg(lit.) expand Show data source
165°C°C/18mm expand Show data source
Storage Condition
2-8°C expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant 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
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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
Purity
≥99.0% (T) expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
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Ignition Residue
≤0.05% expand Show data source
Quality
for gravimetric determination of Na expand Show data source
Linear Formula
C6H5CH(OCH3)COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - 65210 external link
Other Notes
For the gravimetric det. of Na1
Sigma Aldrich - M2876 external link
Packaging
5, 10, 25 g in poly bottle
Sigma Aldrich - 248975 external link
Packaging
5 g in glass bottle
MP Biomedicals - 02155430 external link
White crystals
MP Biomedicals - 05204657 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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