1-(3-chloropropyl)-4-methoxybenzene

• ChemBase ID: 10738
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: c1c(ccc(c1)CCCCl)OC
• Canonical SMILES: ClCCCc1ccc(cc1)OC
• InChI: InChI=1S/C10H13ClO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8H2,1H3
• InChIKey: ACDKPXVTMLYNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(3-chloropropyl)-4-methoxybenzene
• Synonyms: 3-(4'-Methoxyphenyl)propyl chloride

Database IDs

• CAS Number: 59623-12-0
• MDL Number: MFCD00045303
• PubChem SID: 160974045
• PubChem CID: 3875410

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1360464
• LogD (pH = 7.4): 3.1360464
• Log P: 3.1360464
• Molar Refractivity: 51.7441 cm^3
• Polarizability: 20.104698 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/ .3mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%