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

• ChemBase ID: 262447
• Molecular Formular: C8H11BrClNO
• Molecular Mass: 252.53604
• Monoisotopic Mass: 250.97125366
• SMILES: c1(c(OCCN)cccc1)Br.Cl
• Canonical SMILES: NCCOc1ccccc1Br.Cl
• InChI: InChI=1S/C8H10BrNO.ClH/c9-7-3-1-2-4-8(7)11-6-5-10;/h1-4H,5-6,10H2;1H
• InChIKey: DVCHVPPHKOWHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195855
• PubChem SID: 164318357
• PubChem CID: 45792074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1742504
• LogD (pH = 7.4): -0.06859117
• Log P: 1.7873434
• Molar Refractivity: 48.0938 cm^3
• Polarizability: 18.998438 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%