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

• ChemBase ID: 15310
• Molecular Formular: C8H11Cl2NO
• Molecular Mass: 208.08504
• Monoisotopic Mass: 207.02176934
• SMILES: c1(c(OCCN)cccc1)Cl.Cl
• Canonical SMILES: NCCOc1ccccc1Cl.Cl
• InChI: InChI=1S/C8H10ClNO.ClH/c9-7-3-1-2-4-8(7)11-6-5-10;/h1-4H,5-6,10H2;1H
• InChIKey: WHGGIYJUHBWONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26378-54-1
• MDL Number: MFCD02667730
• PubChem SID: 160978617
• PubChem CID: 17174933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.338957
• LogD (pH = 7.4): -0.23329097
• Log P: 1.6226354
• Molar Refractivity: 45.2758 cm^3
• Polarizability: 18.097486 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