2-[(6-chlorohexyl)oxy]oxane

• ChemBase ID: 144930
• Molecular Formular: C11H21ClO2
• Molecular Mass: 220.73624
• Monoisotopic Mass: 220.12300759
• SMILES: C1CCOC(C1)OCCCCCCCl
• Canonical SMILES: ClCCCCCCOC1CCCCO1
• InChI: InChI=1S/C11H21ClO2/c12-8-4-1-2-5-9-13-11-7-3-6-10-14-11/h11H,1-10H2
• InChIKey: XOLOZSPDGPUSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chlorohexyl)oxy]oxane
• IUPAC Traditional name: 2-[(6-chlorohexyl)oxy]oxane
• Synonyms: 2-(6-Chlorohexyloxy)tetrahydro-2H-pyran; 2-(6-氯己氧基)四氢-2H-吡喃

Database IDs

• CAS Number: 2009-84-9
• MDL Number: MFCD01863614
• PubChem SID: 24873102; 162239142
• PubChem CID: 329803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1560662
• LogD (pH = 7.4): 3.1560662
• Log P: 3.1560662
• Molar Refractivity: 59.1013 cm^3
• Polarizability: 23.476547 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-135 °C/10 mmHg(lit.)
• Density: 1.03 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H21ClO2

DETAILS

Sigma Aldrich - 497185

Packaging
25 mL in glass bottle