4-(chloromethyl)oxane

• ChemBase ID: 267420
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: O1CCC(CCl)CC1
• Canonical SMILES: ClCC1CCOCC1
• InChI: InChI=1S/C6H11ClO/c7-5-6-1-3-8-4-2-6/h6H,1-5H2
• InChIKey: DULFMEBLCDFSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)oxane
• IUPAC Traditional name: 4-(chloromethyl)oxane
• Synonyms: 4-(chloromethyl)oxane; 4-(CHLOROMETHYL)TETRAHYDRO-2H-PYRAN

Database IDs

• CAS Number: 863324-23-6
• MDL Number: MFCD16745652
• PubChem SID: 164323330
• PubChem CID: 62386193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2578017
• LogD (pH = 7.4): 1.2578017
• Log P: 1.2578017
• Molar Refractivity: 34.6058 cm^3
• Polarizability: 13.587043 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.187

Product Information

• Purity: 95%; 98%