1-(2-aminoethoxy)-4-chlorobenzene hydrochloride

• ChemBase ID: 247998
• Molecular Formular: C8H11Cl2NO
• Molecular Mass: 208.08504
• Monoisotopic Mass: 207.02176934
• SMILES: c1(Cl)ccc(cc1)OCCN.Cl
• Canonical SMILES: NCCOc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C8H10ClNO.ClH/c9-7-1-3-8(4-2-7)11-6-5-10;/h1-4H,5-6,10H2;1H
• InChIKey: NJUGASWBVZPJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-chlorobenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-chlorobenzene hydrochloride
• Synonyms: 2-(4-chlorophenoxy)ethanamine hydrochloride

Database IDs

• CAS Number: 28769-06-4
• MDL Number: MFCD02062991
• PubChem SID: 164303908
• PubChem CID: 16247253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3389624
• LogD (pH = 7.4): -0.23332426
• Log P: 1.6226354
• Molar Refractivity: 45.2758 cm^3
• Polarizability: 18.071033 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%
• Salt Data: HCl