1-(2-aminoethoxy)-4-bromo-2-(trifluoromethyl)benzene hydrochloride

• ChemBase ID: 245013
• Molecular Formular: C9H10BrClF3NO
• Molecular Mass: 320.5340096
• Monoisotopic Mass: 318.95863829
• SMILES: c1(C(F)(F)F)c(ccc(c1)Br)OCCN.Cl
• Canonical SMILES: NCCOc1ccc(cc1C(F)(F)F)Br.Cl
• InChI: InChI=1S/C9H9BrF3NO.ClH/c10-6-1-2-8(15-4-3-14)7(5-6)9(11,12)13;/h1-2,5H,3-4,14H2;1H
• InChIKey: JYNQOZBASJFPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-bromo-2-(trifluoromethyl)benzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-bromo-2-(trifluoromethyl)benzene hydrochloride
• Synonyms: 1-(2-aminoethoxy)-4-bromo-2-(trifluoromethyl)benzene hydrochloride

Database IDs

• MDL Number: MFCD22741290
• PubChem SID: 164300923
• PubChem CID: 71757641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29640472
• LogD (pH = 7.4): 0.80924016
• Log P: 2.665192
• Molar Refractivity: 54.0675 cm^3
• Polarizability: 20.469711 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.302

Product Information

• Purity: 95%