3-chloro-2-(naphthalen-2-yloxy)aniline

• ChemBase ID: 19631
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: c1(Oc2cc3c(cc2)cccc3)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1Oc1ccc2c(c1)cccc2)Cl
• InChI: InChI=1S/C16H12ClNO/c17-14-6-3-7-15(18)16(14)19-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,18H2
• InChIKey: QGUHRGRMPZNYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(naphthalen-2-yloxy)aniline
• IUPAC Traditional name: 3-chloro-2-(naphthalen-2-yloxy)aniline
• Synonyms: 3-Chloro-2-(2-naphthyloxy)aniline

Database IDs

• MDL Number: MFCD08687405
• PubChem SID: 160982938
• PubChem CID: 19624470

CALCULATED PROPERTIES

• Acid pKa: 19.96502
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2376776
• LogD (pH = 7.4): 4.238123
• Log P: 4.2381287
• Molar Refractivity: 78.2542 cm^3
• Polarizability: 31.222363 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