Home > Compound List > Compound details
7309-52-6 molecular structure
click picture or here to close

2-(3-methoxyphenoxy)propanoic acid

ChemBase ID: 17704
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
c1(cc(ccc1)OC)OC(C(=O)O)C
Canonical SMILES:
COc1cccc(c1)OC(C(=O)O)C
InChI:
InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-4-8(6-9)13-2/h3-7H,1-2H3,(H,11,12)
InChIKey:
QAVOEPJGKZAZIG-UHFFFAOYSA-N

Cite this record

CBID:17704 http://www.chembase.cn/molecule-17704.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxyphenoxy)propanoic acid
IUPAC Traditional name
2-(3-methoxyphenoxy)propanoic acid
Synonyms
2-(3-Methoxy-phenoxy)-propionic acid
2-(3-methoxyphenoxy)propanoic acid
CAS Number
7309-52-6
MDL Number
MFCD01931912
PubChem SID
160981011
PubChem CID
351742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 351742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.491932  H Acceptors
H Donor LogD (pH = 5.5) -0.29477915 
LogD (pH = 7.4) -1.6731284  Log P 1.7046509 
Molar Refractivity 49.5629 cm3 Polarizability 19.597755 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)
Partition Coefficient
1.822 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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle