3-chlorooxane

• ChemBase ID: 235470
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: O1CC(Cl)CCC1
• Canonical SMILES: ClC1CCCOC1
• InChI: InChI=1S/C5H9ClO/c6-5-2-1-3-7-4-5/h5H,1-4H2
• InChIKey: GABNFOSTPFAECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorooxane
• IUPAC Traditional name: 3-chlorooxane
• Synonyms: 3-chlorooxane

Database IDs

• MDL Number: MFCD19670390
• PubChem SID: 164291380
• PubChem CID: 529967

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2546039
• LogD (pH = 7.4): 1.2546039
• Log P: 1.2546039
• Molar Refractivity: 29.567 cm^3
• Polarizability: 11.760706 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%