1-(2-aminoethoxy)-4-bromobenzene hydrochloride

• ChemBase ID: 55027
• Molecular Formular: C8H11BrClNO
• Molecular Mass: 252.53604
• Monoisotopic Mass: 250.97125366
• SMILES: c1(Br)ccc(cc1)OCCN.Cl
• Canonical SMILES: NCCOc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C8H10BrNO.ClH/c9-7-1-3-8(4-2-7)11-6-5-10;/h1-4H,5-6,10H2;1H
• InChIKey: NYTNYFFFMUXATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-bromobenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-bromobenzene hydrochloride
• Synonyms: 1-(2-aminoethoxy)-4-bromobenzene hydrochloride; [2-(4-Bromophenoxy)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD12547053
• PubChem SID: 162059790
• PubChem CID: 45790879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1742545
• LogD (pH = 7.4): -0.068616316
• Log P: 1.7873434
• Molar Refractivity: 48.0938 cm^3
• Polarizability: 18.991163 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.265

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%