Home > Compound List > Compound details
14939-92-5 molecular structure
click picture or here to close

3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

ChemBase ID: 18048
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
c12c(OCCO1)ccc(c2)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C11H12O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1,3,7H,2,4-6H2,(H,12,13)
InChIKey:
JYAJUMPCPQRKKU-UHFFFAOYSA-N

Cite this record

CBID:18048 http://www.chembase.cn/molecule-18048.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
IUPAC Traditional name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
Synonyms
3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-propionic acid
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CAS Number
14939-92-5
MDL Number
MFCD06823843
PubChem SID
160981355
PubChem CID
6484713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8901427  H Acceptors
H Donor LogD (pH = 5.5) -0.046502575 
LogD (pH = 7.4) -1.6499608  Log P 1.5686953 
Molar Refractivity 52.924 cm3 Polarizability 20.71305 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
64 - 66°C expand Show data source
Hydrophobicity(logP)
1.827 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