(2-chloroethoxy)cycloheptane

• ChemBase ID: 276629
• Molecular Formular: C9H17ClO
• Molecular Mass: 176.68368
• Monoisotopic Mass: 176.09679284
• SMILES: ClCCOC1CCCCCC1
• Canonical SMILES: ClCCOC1CCCCCC1
• InChI: InChI=1S/C9H17ClO/c10-7-8-11-9-5-3-1-2-4-6-9/h9H,1-8H2
• InChIKey: YRYYDIGNLDTVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethoxy)cycloheptane
• IUPAC Traditional name: (2-chloroethoxy)cycloheptane
• Synonyms: (2-chloroethoxy)cycloheptane

Database IDs

• MDL Number: MFCD12784957
• PubChem SID: 164332539
• PubChem CID: 54594276

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0328784
• LogD (pH = 7.4): 3.0328784
• Log P: 3.0328784
• Molar Refractivity: 47.971 cm^3
• Polarizability: 19.090536 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.994

Product Information

• Purity: 95%