2-(oxan-4-yl)acetyl chloride

• ChemBase ID: 77464
• Molecular Formular: C7H11ClO2
• Molecular Mass: 162.61404
• Monoisotopic Mass: 162.04475727
• SMILES: O1CCC(CC1)CC(=O)Cl
• Canonical SMILES: ClC(=O)CC1CCOCC1
• InChI: InChI=1S/C7H11ClO2/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2
• InChIKey: JOMCRTRTXWWINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)acetyl chloride
• IUPAC Traditional name: 2-(oxan-4-yl)acetyl chloride
• Synonyms: 4-(2-Chloro-2-oxoethyl)tetrahydro-2H-pyran; 4-(2-Chloro-2-oxoethyl)oxane; (Tetrahydro-2H-pyran-4-yl)acetyl chloride; tetrahydropyran-4-ylacetyl chloride

Database IDs

• CAS Number: 40500-05-8
• MDL Number: MFCD08669649
• PubChem SID: 162042336
• PubChem CID: 24229747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9195912
• LogD (pH = 7.4): 0.9195912
• Log P: 0.9195912
• Molar Refractivity: 39.828 cm^3
• Polarizability: 15.582828 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-111°C/11mm

Safety Information

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

Product Information

• Purity: 95%