1-(chloromethyl)-4-propylbenzene

• ChemBase ID: 264094
• Molecular Formular: C10H13Cl
• Molecular Mass: 168.66322
• Monoisotopic Mass: 168.0705781
• SMILES: c1(ccc(cc1)CCC)CCl
• Canonical SMILES: CCCc1ccc(cc1)CCl
• InChI: InChI=1S/C10H13Cl/c1-2-3-9-4-6-10(8-11)7-5-9/h4-7H,2-3,8H2,1H3
• InChIKey: OCGNQJCQAQWYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-propylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-4-propylbenzene
• Synonyms: 1-(chloromethyl)-4-propylbenzene

Database IDs

• MDL Number: MFCD11190944
• PubChem SID: 164320004
• PubChem CID: 12253173

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9630466
• LogD (pH = 7.4): 3.9630466
• Log P: 3.9630466
• Molar Refractivity: 50.1681 cm^3
• Polarizability: 19.435158 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.261

Product Information

• Purity: 95%