1-(chloromethyl)-2-ethoxybenzene

• ChemBase ID: 234706
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1(c(OCC)cccc1)CCl
• Canonical SMILES: CCOc1ccccc1CCl
• InChI: InChI=1S/C9H11ClO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2,7H2,1H3
• InChIKey: SVMOJICBHLWIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-ethoxybenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-ethoxybenzene
• Synonyms: 1-(chloromethyl)-2-ethoxybenzene

Database IDs

• CAS Number: 60906-78-7
• MDL Number: MFCD06360126
• PubChem SID: 164290616
• PubChem CID: 2530231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7596245
• LogD (pH = 7.4): 2.7596245
• Log P: 2.7596245
• Molar Refractivity: 47.1367 cm^3
• Polarizability: 18.339176 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%