4-(4-benzylphenoxy)-3-chloroaniline

• ChemBase ID: 20092
• Molecular Formular: C19H16ClNO
• Molecular Mass: 309.78944
• Monoisotopic Mass: 309.09204182
• SMILES: c1(c(cc(N)cc1)Cl)Oc1ccc(Cc2ccccc2)cc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C19H16ClNO/c20-18-13-16(21)8-11-19(18)22-17-9-6-15(7-10-17)12-14-4-2-1-3-5-14/h1-11,13H,12,21H2
• InChIKey: XZWSSGFMEFUZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylphenoxy)-3-chloroaniline
• IUPAC Traditional name: 4-(4-benzylphenoxy)-3-chloroaniline
• Synonyms: 4-(4-Benzylphenoxy)-3-chloroaniline

Database IDs

• MDL Number: MFCD08686893
• PubChem SID: 160983399
• PubChem CID: 26189723

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3347306
• LogD (pH = 7.4): 5.3403735
• Log P: 5.3404455
• Molar Refractivity: 91.5412 cm^3
• Polarizability: 35.05349 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