oxetane-3-carboxylic acid

• ChemBase ID: 61727
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetane-3-carboxylic acid
• IUPAC Traditional name: oxetane-3-carboxylic acid
• Synonyms: Oxetane-3-carboxylic acid; Oxetane-3-carboxylic acid

Database IDs

• CAS Number: 114012-41-8
• MDL Number: MFCD08669505
• PubChem SID: 162027468
• PubChem CID: 19847174

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.9683068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.919595
• LogD (pH = 7.4): -3.5566278
• Log P: -0.37966233
• Molar Refractivity: 21.8844 cm^3
• Polarizability: 8.720185 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Physical Property

• Boiling Point: 244.2°C; 244°C
• Flash Point: 115°C(239°F)
• Density: 1.374
• Hydrophobicity(logP): -0.383

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%