oxane-4-carbonyl chloride

• ChemBase ID: 53313
• Molecular Formular: C6H9ClO2
• Molecular Mass: 148.58746
• Monoisotopic Mass: 148.02910721
• SMILES: C1(CCOCC1)C(=O)Cl
• Canonical SMILES: ClC(=O)C1CCOCC1
• InChI: InChI=1S/C6H9ClO2/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2
• InChIKey: RYGUCYSSMOFTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-4-carbonyl chloride
• IUPAC Traditional name: oxane-4-carbonyl chloride
• Synonyms: Tetrahydro-2H-pyran-4-carbonyl chloride; oxane-4-carbonyl chloride; 4-(Chlorocarbonyl)tetrahydro-2H-pyran; 4-(Chloroformyl)tetrahydro-2H-pyran; Oxane-4-carbonyl chloride; Tetrahydro-2H-pyran-4-carbonyl chloride 97%

Database IDs

• CAS Number: 40191-32-0
• MDL Number: MFCD06200863
• PubChem SID: 162058076
• PubChem CID: 2795505

CALCULATED PROPERTIES

• Acid pKa: 18.385933
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73098975
• LogD (pH = 7.4): 0.73098975
• Log P: 0.73098975
• Molar Refractivity: 35.2529 cm^3
• Polarizability: 13.762588 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-52°C/1mm
• Hydrophobicity(logP): -0.237

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%