1-(2-chloroethyl)-3,5-dimethylcyclohexane

• ChemBase ID: 236096
• Molecular Formular: C10H19Cl
• Molecular Mass: 174.71086
• Monoisotopic Mass: 174.11752829
• SMILES: C1(CC(CC(C1)CCCl)C)C
• Canonical SMILES: ClCCC1CC(C)CC(C1)C
• InChI: InChI=1S/C10H19Cl/c1-8-5-9(2)7-10(6-8)3-4-11/h8-10H,3-7H2,1-2H3
• InChIKey: OLLYUSFVDOKLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-3,5-dimethylcyclohexane
• IUPAC Traditional name: 1-(2-chloroethyl)-3,5-dimethylcyclohexane
• Synonyms: 1-(2-chloroethyl)-3,5-dimethylcyclohexane

Database IDs

• MDL Number: MFCD20405094
• PubChem SID: 164292006
• PubChem CID: 64728937

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8909512
• LogD (pH = 7.4): 3.8909512
• Log P: 3.8909512
• Molar Refractivity: 50.8325 cm^3
• Polarizability: 20.233795 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.153

Product Information

• Purity: 95%