1-(chloromethyl)-4-propoxybenzene

• ChemBase ID: 241600
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: c1(ccc(cc1)CCl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)CCl
• InChI: InChI=1S/C10H13ClO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7-8H2,1H3
• InChIKey: VDOPPUPAYILRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11121524
• PubChem SID: 164297510
• PubChem CID: 12249108

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.282147
• LogD (pH = 7.4): 3.282147
• Log P: 3.282147
• Molar Refractivity: 51.6607 cm^3
• Polarizability: 20.179716 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.681

Product Information

• Purity: 95%