2-(4-benzylphenoxy)-5-chloroaniline

• ChemBase ID: 19702
• Molecular Formular: C19H16ClNO
• Molecular Mass: 309.78944
• Monoisotopic Mass: 309.09204182
• SMILES: c1(c(cc(cc1)Cl)N)Oc1ccc(Cc2ccccc2)cc1
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C19H16ClNO/c20-16-8-11-19(18(21)13-16)22-17-9-6-15(7-10-17)12-14-4-2-1-3-5-14/h1-11,13H,12,21H2
• InChIKey: SVKDBMULJSYXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylphenoxy)-5-chloroaniline
• IUPAC Traditional name: 2-(4-benzylphenoxy)-5-chloroaniline
• Synonyms: 2-(4-Benzylphenoxy)-5-chloroaniline

Database IDs

• MDL Number: MFCD08686891
• PubChem SID: 160983009
• PubChem CID: 26189328

CALCULATED PROPERTIES

• Acid pKa: 19.75969
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3401866
• LogD (pH = 7.4): 5.3404427
• Log P: 5.3404455
• Molar Refractivity: 91.5412 cm^3
• Polarizability: 35.02737 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false