2-(1-chloroethyl)-6-methoxynaphthalene

• ChemBase ID: 283011
• Molecular Formular: C13H13ClO
• Molecular Mass: 220.69472
• Monoisotopic Mass: 220.06549272
• SMILES: c1(cc2c(cc(cc2)OC)cc1)C(Cl)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(Cl)C
• InChI: InChI=1S/C13H13ClO/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-9H,1-2H3
• InChIKey: ILLLBGNKMYNCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)-6-methoxynaphthalene
• IUPAC Traditional name: 2-(1-chloroethyl)-6-methoxynaphthalene
• Synonyms: 2-(1-chloroethyl)-6-methoxynaphthalene

Database IDs

• MDL Number: MFCD11186415
• PubChem SID: 180668542
• PubChem CID: 13398612

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8088684
• LogD (pH = 7.4): 3.8088684
• Log P: 3.8088684
• Molar Refractivity: 63.2571 cm^3
• Polarizability: 25.873322 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 4.326

Product Information

• Purity: 95%