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

• ChemBase ID: 55039
• Molecular Formular: C8H10Cl3NO
• Molecular Mass: 242.5301
• Monoisotopic Mass: 240.98279699
• SMILES: c1(cc(ccc1Cl)OCCN)Cl.Cl
• Canonical SMILES: NCCOc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C8H9Cl2NO.ClH/c9-7-2-1-6(5-8(7)10)12-4-3-11;/h1-2,5H,3-4,11H2;1H
• InChIKey: XAGBIKYSBMHDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-1,2-dichlorobenzene hydrochloride
• IUPAC Traditional name: 4-(2-aminoethoxy)-1,2-dichlorobenzene hydrochloride
• Synonyms: [2-(3,4-Dichlorophenoxy)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD18205885
• PubChem SID: 162059802
• PubChem CID: 46786164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.73491776
• LogD (pH = 7.4): 0.37072065
• Log P: 2.22668
• Molar Refractivity: 50.0806 cm^3
• Polarizability: 20.0093 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