1-(2-chloroethoxy)-2-methylcyclohexane

• ChemBase ID: 258336
• Molecular Formular: C9H17ClO
• Molecular Mass: 176.68368
• Monoisotopic Mass: 176.09679284
• SMILES: C1(C(C)CCCC1)OCCCl
• Canonical SMILES: ClCCOC1CCCCC1C
• InChI: InChI=1S/C9H17ClO/c1-8-4-2-3-5-9(8)11-7-6-10/h8-9H,2-7H2,1H3
• InChIKey: QVPLQHPIDIZPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11164766
• PubChem SID: 164314246
• PubChem CID: 43135609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9532826
• LogD (pH = 7.4): 2.9532826
• Log P: 2.9532826
• Molar Refractivity: 47.8416 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): 2.954

Product Information

• Purity: 95%