1-(2-aminoethoxy)-3-bromobenzene hydrochloride

• ChemBase ID: 261959
• Molecular Formular: C8H11BrClNO
• Molecular Mass: 252.53604
• Monoisotopic Mass: 250.97125366
• SMILES: c1c(Br)cccc1OCCN.Cl
• Canonical SMILES: NCCOc1cccc(c1)Br.Cl
• InChI: InChI=1S/C8H10BrNO.ClH/c9-7-2-1-3-8(6-7)11-5-4-10;/h1-3,6H,4-5,10H2;1H
• InChIKey: OWBMYFIZHRHMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913037
• PubChem SID: 164317869
• PubChem CID: 45791940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1742545
• LogD (pH = 7.4): -0.06861614
• Log P: 1.7873434
• Molar Refractivity: 48.0938 cm^3
• Polarizability: 18.991476 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%