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

• ChemBase ID: 19556
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: c1(c2c(c(cc1)Cl)cccc2)Oc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1Oc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C16H12ClNO/c17-13-9-10-15(12-6-2-1-5-11(12)13)19-16-8-4-3-7-14(16)18/h1-10H,18H2
• InChIKey: ZUIPPTDZYFDZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloronaphthalen-1-yl)oxy]aniline
• IUPAC Traditional name: 2-[(4-chloronaphthalen-1-yl)oxy]aniline
• Synonyms: 2-[(4-Chloro-1-naphthyl)oxy]aniline

Database IDs

• MDL Number: MFCD08687403
• PubChem SID: 160982863
• PubChem CID: 26189134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.236873
• LogD (pH = 7.4): 4.2381124
• Log P: 4.2381287
• Molar Refractivity: 78.2542 cm^3
• Polarizability: 31.209034 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