4-(benzyloxy)-3-bromoaniline hydrochloride

• ChemBase ID: 277534
• Molecular Formular: C13H13BrClNO
• Molecular Mass: 314.60542
• Monoisotopic Mass: 312.98690372
• SMILES: c1(cc(N)ccc1OCc1ccccc1)Br.Cl
• Canonical SMILES: Nc1ccc(c(c1)Br)OCc1ccccc1.Cl
• InChI: InChI=1S/C13H12BrNO.ClH/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10;/h1-8H,9,15H2;1H
• InChIKey: UZLUVEXKEONRQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-bromoaniline hydrochloride
• IUPAC Traditional name: 4-(benzyloxy)-3-bromoaniline hydrochloride
• Synonyms: 4-(benzyloxy)-3-bromoaniline hydrochloride

Database IDs

• MDL Number: MFCD19982380
• PubChem SID: 164333444
• PubChem CID: 22110942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.450383
• LogD (pH = 7.4): 3.4794903
• Log P: 3.4798744
• Molar Refractivity: 69.457 cm^3
• Polarizability: 26.289753 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.616

Product Information

• Purity: 95%