oxane-2-carbonyl chloride

• ChemBase ID: 101242
• Molecular Formular: C6H9ClO2
• Molecular Mass: 148.58746
• Monoisotopic Mass: 148.02910721
• SMILES: C(=O)(C1OCCCC1)Cl
• Canonical SMILES: ClC(=O)C1CCCCO1
• InChI: InChI=1S/C6H9ClO2/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2
• InChIKey: CDKSDHJUTXTPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-2-carbonyl chloride
• IUPAC Traditional name: oxane-2-carbonyl chloride
• Synonyms: tetrahydropyran-2-carbonyl chloride

Database IDs

• CAS Number: 40053-81-4
• MDL Number: MFCD09025837
• PubChem SID: 162088520
• PubChem CID: 15731743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1981848
• LogD (pH = 7.4): 1.1981848
• Log P: 1.1981848
• Molar Refractivity: 34.8429 cm^3
• Polarizability: 13.765045 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%