4-[(4-chloronaphthalen-1-yl)oxy]aniline

• ChemBase ID: 20166
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: c1(c2c(c(cc1)Cl)cccc2)Oc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C16H12ClNO/c17-15-9-10-16(14-4-2-1-3-13(14)15)19-12-7-5-11(18)6-8-12/h1-10H,18H2
• InChIKey: ZKDDFKIOAIQYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chloronaphthalen-1-yl)oxy]aniline
• IUPAC Traditional name: 4-[(4-chloronaphthalen-1-yl)oxy]aniline
• Synonyms: 4-[(4-Chloro-1-naphthyl)oxy]aniline

Database IDs

• MDL Number: MFCD08687406
• PubChem SID: 160983473
• PubChem CID: 13246011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2166533
• LogD (pH = 7.4): 4.237851
• Log P: 4.2381287
• Molar Refractivity: 78.2542 cm^3
• Polarizability: 31.206804 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false