2,4-dichloro-5-(2-methoxyethoxy)aniline

• ChemBase ID: 41373
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: c1c(c(cc(c1Cl)OCCOC)N)Cl
• Canonical SMILES: COCCOc1cc(N)c(cc1Cl)Cl
• InChI: InChI=1S/C9H11Cl2NO2/c1-13-2-3-14-9-5-8(12)6(10)4-7(9)11/h4-5H,2-3,12H2,1H3
• InChIKey: LAYJEYSKRYZVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(2-methoxyethoxy)aniline
• IUPAC Traditional name: 2,4-dichloro-5-(2-methoxyethoxy)aniline
• Synonyms: 2,4-Dichloro-5-(2-methoxyethoxy)aniline

Database IDs

• MDL Number: MFCD00974413
• PubChem SID: 162046136
• PubChem CID: 2763926

CALCULATED PROPERTIES

• Acid pKa: 19.9548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.147677
• LogD (pH = 7.4): 2.1477613
• Log P: 2.1477625
• Molar Refractivity: 57.8747 cm^3
• Polarizability: 22.19266 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42 °C; 40-42°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%