2-(3-chloropropoxy)oxane

• ChemBase ID: 146053
• Molecular Formular: C8H15ClO2
• Molecular Mass: 178.6565
• Monoisotopic Mass: 178.0760574
• SMILES: C1CCOC(C1)OCCCCl
• Canonical SMILES: ClCCCOC1CCCCO1
• InChI: InChI=1S/C8H15ClO2/c9-5-3-7-11-8-4-1-2-6-10-8/h8H,1-7H2
• InChIKey: QFXXARKSLAKVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropoxy)oxane
• IUPAC Traditional name: 2-(3-chloropropoxy)oxane
• Synonyms: 2-(3-Chloropropoxy)tetrahydro-2H-pyran; 2-(3-氯丙氧基)四氢-2H-吡喃

Database IDs

• CAS Number: 42330-88-1
• MDL Number: MFCD00023846
• PubChem SID: 24870369; 162240252
• PubChem CID: 254954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7495662
• LogD (pH = 7.4): 1.7495662
• Log P: 1.7495662
• Molar Refractivity: 45.2547 cm^3
• Polarizability: 17.9792 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55 °C/0.5 mmHg(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H15ClO2

DETAILS

Sigma Aldrich - 466913

Packaging
10 mL in glass bottle