1-(2-chloroethoxy)butane

• ChemBase ID: 261548
• Molecular Formular: C6H13ClO
• Molecular Mass: 136.61982
• Monoisotopic Mass: 136.06549272
• SMILES: ClCCOCCCC
• Canonical SMILES: CCCCOCCCl
• InChI: InChI=1S/C6H13ClO/c1-2-3-5-8-6-4-7/h2-6H2,1H3
• InChIKey: OJMVRGXLTANFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethoxy)butane
• IUPAC Traditional name: 1-(2-chloroethoxy)butane
• Synonyms: 1-(2-chloroethoxy)butane

Database IDs

• MDL Number: MFCD00059051
• PubChem SID: 164317458
• PubChem CID: 545871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1129384
• LogD (pH = 7.4): 2.1129384
• Log P: 2.1129384
• Molar Refractivity: 36.2294 cm^3
• Polarizability: 14.303482 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.991

Product Information

• Purity: 95%