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21210-43-5 molecular structure
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methyl 2-hydroxy-2-phenylacetate

ChemBase ID: 104281
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
COC(=O)C(O)c1ccccc1
Canonical SMILES:
COC(=O)C(c1ccccc1)O
InChI:
InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
InChIKey:
ITATYELQCJRCCK-UHFFFAOYSA-N

Cite this record

CBID:104281 http://www.chembase.cn/molecule-104281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxy-2-phenylacetate
IUPAC Traditional name
methyl 2-hydroxy-2-phenylacetate
Synonyms
(+/-)-alpha-Hydroxyphenylacetic acid methyl ester
(+/-)-Mandelic acid methyl ester
(±)-Methyl mandelate
methyl 2-hydroxy-2-phenylacetate
Methyl DL-mandelate
S-(+)-MANDELIC ACID METHYL ESTER
R-(-)-MANDELIC ACID METHYL ESTER
Methyl DL-mandelate
DL-MANDELIC ACID METHYL ESTER
METHYL MANDELATE
(±)-扁桃酸甲酯
DL-扁桃酸甲酯
CAS Number
21210-43-5
771-90-4
20698-91-3
4358-87-6
EC Number
224-434-7
MDL Number
MFCD00004493
Beilstein Number
2047558
PubChem SID
162092463
24896997
24882720
PubChem CID
78066

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.99351  H Acceptors
H Donor LogD (pH = 5.5) 1.0417296 
LogD (pH = 7.4) 1.0417186  Log P 1.0417297 
Molar Refractivity 43.4729 cm3 Polarizability 17.2403 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)
Solubility
methanol: soluble0.1 g/mL, clear expand Show data source
Melting Point
51-54°C expand Show data source
54-56 °C expand Show data source
54-56 °C(lit.) expand Show data source
Boiling Point
135 °C/12 mmHg(lit.) expand Show data source
135°C/12mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
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Linear Formula
C6H5CH(OH)COOCH3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216007 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02155328 external link
Crystalline
Sigma Aldrich - M54104 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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