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

• ChemBase ID: 261939
• Molecular Formular: C11H15Cl
• Molecular Mass: 182.6898
• Monoisotopic Mass: 182.08622816
• SMILES: c1(c(c(cc(c1)C)C)C(Cl)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(Cl)C
• InChI: InChI=1S/C11H15Cl/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6,10H,1-4H3
• InChIKey: TXQDZFRXFDSOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11186418
• PubChem SID: 164317849
• PubChem CID: 12652034

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5173273
• LogD (pH = 7.4): 4.5173273
• Log P: 4.5173273
• Molar Refractivity: 55.4673 cm^3
• Polarizability: 21.124079 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.63

Product Information

• Purity: 95%