1-(chloromethyl)-4-(2-methylpropyl)benzene

• ChemBase ID: 267991
• Molecular Formular: C11H15Cl
• Molecular Mass: 182.6898
• Monoisotopic Mass: 182.08622816
• SMILES: c1(CC(C)C)ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C11H15Cl/c1-9(2)7-10-3-5-11(8-12)6-4-10/h3-6,9H,7-8H2,1-2H3
• InChIKey: RVQOLTBRWHPYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(2-methylpropyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-(2-methylpropyl)benzene
• Synonyms: 1-(chloromethyl)-4-(2-methylpropyl)benzene

Database IDs

• MDL Number: MFCD11190946
• PubChem SID: 164323901
• PubChem CID: 181289

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.250066
• LogD (pH = 7.4): 4.250066
• Log P: 4.250066
• Molar Refractivity: 54.7167 cm^3
• Polarizability: 21.280193 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.66

Product Information

• Purity: 95%