oxolane-3-carbonyl chloride

• ChemBase ID: 77950
• Molecular Formular: C5H7ClO2
• Molecular Mass: 134.56088
• Monoisotopic Mass: 134.01345714
• SMILES: O1CCC(C1)C(=O)Cl
• Canonical SMILES: ClC(=O)C1COCC1
• InChI: InChI=1S/C5H7ClO2/c6-5(7)4-1-2-8-3-4/h4H,1-3H2
• InChIKey: RVMFDSHMPBPWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolane-3-carbonyl chloride
• IUPAC Traditional name: oxolane-3-carbonyl chloride
• Synonyms: 3-(Chlorocarbonyl)tetrahydrofuran; 3-(Chloroformyl)tetrahydrofuran; Tetrahydrofuran-3-carbonyl chloride

Database IDs

• CAS Number: 69595-02-4
• MDL Number: MFCD06656696
• PubChem SID: 162042791
• PubChem CID: 14020412

CALCULATED PROPERTIES

• Acid pKa: 17.803246
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4423285
• LogD (pH = 7.4): 0.4423285
• Log P: 0.4423285
• Molar Refractivity: 30.4979 cm^3
• Polarizability: 11.948303 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76°C/15mm

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon

Product Information

• Purity: 97%