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21632-25-7 molecular structure
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methyl 2-hydroxy-3-phenylpropanoate

ChemBase ID: 69430
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
C(=O)(C(Cc1ccccc1)O)OC
Canonical SMILES:
COC(=O)C(Cc1ccccc1)O
InChI:
InChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
InChIKey:
NMPPJJIBQQCOOI-UHFFFAOYSA-N

Cite this record

CBID:69430 http://www.chembase.cn/molecule-69430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxy-3-phenylpropanoate
IUPAC Traditional name
methyl 2-hydroxy-3-phenylpropanoate
Synonyms
Methyl 2-hydroxy-3-phenylpropanoate
CAS Number
21632-25-7
13674-16-3
MDL Number
MFCD06654233
PubChem SID
162035156
PubChem CID
518800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 518800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.617171  H Acceptors
H Donor LogD (pH = 5.5) 1.3303909 
LogD (pH = 7.4) 1.3303883  Log P 1.3303909 
Molar Refractivity 48.2279 cm3 Polarizability 19.08211 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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