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

• ChemBase ID: 271267
• Molecular Formular: C8H10ClF2NO
• Molecular Mass: 209.6209064
• Monoisotopic Mass: 209.04189807
• SMILES: c1(cc(ccc1F)OCCN)F.Cl
• Canonical SMILES: NCCOc1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C8H9F2NO.ClH/c9-7-2-1-6(5-8(7)10)12-4-3-11;/h1-2,5H,3-4,11H2;1H
• InChIKey: JHKQKOYAVFSDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-1,2-difluorobenzene hydrochloride
• IUPAC Traditional name: 4-(2-aminoethoxy)-1,2-difluorobenzene hydrochloride
• Synonyms: 4-(2-aminoethoxy)-1,2-difluorobenzene hydrochloride

Database IDs

• MDL Number: MFCD17977118
• PubChem SID: 164327177
• PubChem CID: 50988736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6576031
• LogD (pH = 7.4): -0.5519646
• Log P: 1.3039947
• Molar Refractivity: 40.9038 cm^3
• Polarizability: 15.635974 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%