5-bromo-2-[(4-chloronaphthalen-1-yl)oxy]aniline

• ChemBase ID: 20638
• Molecular Formular: C16H11BrClNO
• Molecular Mass: 348.62164
• Monoisotopic Mass: 346.97125366
• SMILES: c1(c2c(c(cc1)Cl)cccc2)Oc1c(cc(cc1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C16H11BrClNO/c17-10-5-7-16(14(19)9-10)20-15-8-6-13(18)11-3-1-2-4-12(11)15/h1-9H,19H2
• InChIKey: GRURLDGCDDNEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(4-chloronaphthalen-1-yl)oxy]aniline
• IUPAC Traditional name: 5-bromo-2-[(4-chloronaphthalen-1-yl)oxy]aniline
• Synonyms: 5-Bromo-2-[(4-chloro-1-naphthyl)oxy]aniline

Database IDs

• MDL Number: MFCD08686965
• PubChem SID: 160983945
• PubChem CID: 26190495

CALCULATED PROPERTIES

• Acid pKa: 19.96397
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.006599
• LogD (pH = 7.4): 5.0068774
• Log P: 5.006881
• Molar Refractivity: 85.877 cm^3
• Polarizability: 33.84343 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false