Home > Compound List > Compound details
114012-41-8 molecular structure
click picture or here to close

oxetane-3-carboxylic acid

ChemBase ID: 61727
Molecular Formular: C4H6O3
Molecular Mass: 102.08864
Monoisotopic Mass: 102.03169405
SMILES and InChIs

SMILES:
O1CC(C1)C(=O)O
Canonical SMILES:
OC(=O)C1COC1
InChI:
InChI=1S/C4H6O3/c5-4(6)3-1-7-2-3/h3H,1-2H2,(H,5,6)
InChIKey:
UWOTZNQZPLAURK-UHFFFAOYSA-N

Cite this record

CBID:61727 http://www.chembase.cn/molecule-61727.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxetane-3-carboxylic acid
IUPAC Traditional name
oxetane-3-carboxylic acid
Synonyms
Oxetane-3-carboxylic acid
Oxetane-3-carboxylic acid
CAS Number
114012-41-8
MDL Number
MFCD08669505
PubChem SID
162027468
PubChem CID
19847174

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.9683068  H Acceptors
H Donor LogD (pH = 5.5) -1.919595 
LogD (pH = 7.4) -3.5566278  Log P -0.37966233 
Molar Refractivity 21.8844 cm3 Polarizability 8.720185 Å3
Polar Surface Area 46.53 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
244.2°C expand Show data source
244°C expand Show data source
Flash Point
115°C(239°F) expand Show data source
Density
1.374 expand Show data source
Hydrophobicity(logP)
-0.383 expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% 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