2-(2-aminoethoxy)-1,3,5-trichlorobenzene

• ChemBase ID: 235649
• Molecular Formular: C8H8Cl3NO
• Molecular Mass: 240.51422
• Monoisotopic Mass: 238.96714692
• SMILES: c1(c(cc(cc1Cl)Cl)Cl)OCCN
• Canonical SMILES: NCCOc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C8H8Cl3NO/c9-5-3-6(10)8(7(11)4-5)13-2-1-12/h3-4H,1-2,12H2
• InChIKey: SUSCJRQKCYABMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethoxy)-1,3,5-trichlorobenzene
• IUPAC Traditional name: 2-(2-aminoethoxy)-1,3,5-trichlorobenzene
• Synonyms: 2-(2-aminoethoxy)-1,3,5-trichlorobenzene

Database IDs

• MDL Number: MFCD07754723
• PubChem SID: 164291559
• PubChem CID: 7139321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13086212
• LogD (pH = 7.4): 0.9748318
• Log P: 2.8307247
• Molar Refractivity: 54.8854 cm^3
• Polarizability: 21.96111 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.147

Product Information

• Purity: 95%