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20811-60-3 molecular structure
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3-(4-methoxyphenoxy)propanoic acid

ChemBase ID: 50242
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
C(=O)(CCOc1ccc(cc1)OC)O
Canonical SMILES:
COc1ccc(cc1)OCCC(=O)O
InChI:
InChI=1S/C10H12O4/c1-13-8-2-4-9(5-3-8)14-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey:
SGTCAUQLJIKBMM-UHFFFAOYSA-N

Cite this record

CBID:50242 http://www.chembase.cn/molecule-50242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenoxy)propanoic acid
IUPAC Traditional name
3-(4-methoxyphenoxy)propanoic acid
Synonyms
3-(4-Methoxyphenoxy)propanoic acid
3-(4-Methoxy-phenoxy)-propionic acid
CAS Number
20811-60-3
MDL Number
MFCD00020515
PubChem SID
162055005
PubChem CID
290478

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6678808  H Acceptors
H Donor LogD (pH = 5.5) -0.45693365 
LogD (pH = 7.4) -1.94523  Log P 1.3728993 
Molar Refractivity 49.7684 cm3 Polarizability 19.597473 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104 - 106°C expand Show data source
Partition Coefficient
1.411 expand Show data source
Hydrophobicity(logP)
1.699 expand Show data source
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
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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