2-(2-benzylphenoxy)-3-chloroaniline

• ChemBase ID: 19596
• Molecular Formular: C19H16ClNO
• Molecular Mass: 309.78944
• Monoisotopic Mass: 309.09204182
• SMILES: c1(Oc2c(Cc3ccccc3)cccc2)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1Oc1ccccc1Cc1ccccc1)Cl
• InChI: InChI=1S/C19H16ClNO/c20-16-10-6-11-17(21)19(16)22-18-12-5-4-9-15(18)13-14-7-2-1-3-8-14/h1-12H,13,21H2
• InChIKey: AUVYOKVMOFPVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzylphenoxy)-3-chloroaniline
• IUPAC Traditional name: 2-(2-benzylphenoxy)-3-chloroaniline
• Synonyms: 2-(2-Benzylphenoxy)-3-chloroaniline

Database IDs

• MDL Number: MFCD08686888
• PubChem SID: 160982903
• PubChem CID: 26189191

CALCULATED PROPERTIES

• Acid pKa: 19.961926
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.339987
• LogD (pH = 7.4): 5.34044
• Log P: 5.3404455
• Molar Refractivity: 91.5412 cm^3
• Polarizability: 35.056503 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