1-(chloromethyl)-2,4-bis(propan-2-yl)benzene

• ChemBase ID: 263753
• Molecular Formular: C13H19Cl
• Molecular Mass: 210.74296
• Monoisotopic Mass: 210.11752829
• SMILES: c1(cc(ccc1CCl)C(C)C)C(C)C
• Canonical SMILES: ClCc1ccc(cc1C(C)C)C(C)C
• InChI: InChI=1S/C13H19Cl/c1-9(2)11-5-6-12(8-14)13(7-11)10(3)4/h5-7,9-10H,8H2,1-4H3
• InChIKey: XSHGGIWBIKGBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2,4-bis(propan-2-yl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-2,4-diisopropylbenzene
• Synonyms: 1-(chloromethyl)-2,4-bis(propan-2-yl)benzene

Database IDs

• MDL Number: MFCD11190945
• PubChem SID: 164319663
• PubChem CID: 21531665

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.050506
• LogD (pH = 7.4): 5.050506
• Log P: 5.050506
• Molar Refractivity: 64.3065 cm^3
• Polarizability: 24.889786 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.508

Product Information

• Purity: 95%