1-(2-aminoethoxy)-2,3-dichlorobenzene hydrochloride

• ChemBase ID: 262383
• Molecular Formular: C8H10Cl3NO
• Molecular Mass: 242.5301
• Monoisotopic Mass: 240.98279699
• SMILES: c1(c(Cl)cccc1OCCN)Cl.Cl
• Canonical SMILES: NCCOc1cccc(c1Cl)Cl.Cl
• InChI: InChI=1S/C8H9Cl2NO.ClH/c9-6-2-1-3-7(8(6)10)12-5-4-11;/h1-3H,4-5,11H2;1H
• InChIKey: WXJRJTRCMNYTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2,3-dichlorobenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-2,3-dichlorobenzene hydrochloride
• Synonyms: 1-(2-aminoethoxy)-2,3-dichlorobenzene hydrochloride

Database IDs

• MDL Number: MFCD12913146
• PubChem SID: 164318293
• PubChem CID: 45792053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7349123
• LogD (pH = 7.4): 0.37075397
• Log P: 2.22668
• Molar Refractivity: 50.0806 cm^3
• Polarizability: 20.033203 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 2.527

Product Information

• Purity: 95%