1-(2-aminoethoxy)-2,4-dichlorobenzene

• ChemBase ID: 18581
• Molecular Formular: C8H9Cl2NO
• Molecular Mass: 206.06916
• Monoisotopic Mass: 205.00611927
• SMILES: c1(cc(ccc1OCCN)Cl)Cl
• Canonical SMILES: NCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H9Cl2NO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,3-4,11H2
• InChIKey: NZWBXPGUWYWOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2,4-dichlorobenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-2,4-dichlorobenzene
• Synonyms: 2-(2,4-dichlorophenoxy)ethanamine; 2-(2,4-Dichloro-phenoxy)-ethylamine

Database IDs

• CAS Number: 1199-28-6
• MDL Number: MFCD05668095
• PubChem SID: 160981888
• PubChem CID: 150897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.73491234
• LogD (pH = 7.4): 0.3707537
• Log P: 2.22668
• Molar Refractivity: 50.0806 cm^3
• Polarizability: 19.998909 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false