1-(2-chloroethoxy)-2-methylbenzene

• ChemBase ID: 17875
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1(c(cccc1)C)OCCCl
• Canonical SMILES: ClCCOc1ccccc1C
• InChI: InChI=1S/C9H11ClO/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5H,6-7H2,1H3
• InChIKey: VULUPRKDRIRLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethoxy)-2-methylbenzene
• IUPAC Traditional name: 1-(2-chloroethoxy)-2-methylbenzene
• Synonyms: 1-(2-Chloro-ethoxy)-2-methyl-benzene

Database IDs

• CAS Number: 21120-79-6
• MDL Number: MFCD00634329
• PubChem SID: 160981182
• PubChem CID: 572787

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9934857
• LogD (pH = 7.4): 2.9934857
• Log P: 2.9934857
• Molar Refractivity: 46.9057 cm^3
• Polarizability: 18.267303 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false