1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene

• ChemBase ID: 80862
• Molecular Formular: C18H21Cl
• Molecular Mass: 272.81234
• Monoisotopic Mass: 272.13317835
• SMILES: ClC(c1c(c(c(c(c1C)C)C)C)C)c1ccccc1
• Canonical SMILES: ClC(c1c(C)c(C)c(c(c1C)C)C)c1ccccc1
• InChI: InChI=1S/C18H21Cl/c1-11-12(2)14(4)17(15(5)13(11)3)18(19)16-9-7-6-8-10-16/h6-10,18H,1-5H3
• InChIKey: BWWSWNDNEGFULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene
• IUPAC Traditional name: 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene
• Synonyms: 1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene

Database IDs

• MDL Number: MFCD00118614
• PubChem SID: 162067981
• PubChem CID: 2776679

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.911835
• LogD (pH = 7.4): 6.911835
• Log P: 6.911835
• Molar Refractivity: 85.4137 cm^3
• Polarizability: 32.433937 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false