2-(2-benzylphenoxy)-5-chloroaniline

• ChemBase ID: 19673
• Molecular Formular: C19H16ClNO
• Molecular Mass: 309.78944
• Monoisotopic Mass: 309.09204182
• SMILES: O(c1c(cc(cc1)Cl)N)c1c(Cc2ccccc2)cccc1
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C19H16ClNO/c20-16-10-11-19(17(21)13-16)22-18-9-5-4-8-15(18)12-14-6-2-1-3-7-14/h1-11,13H,12,21H2
• InChIKey: JBVZVUPBMRFTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686889
• PubChem SID: 160982980
• PubChem CID: 26189296

CALCULATED PROPERTIES

• Acid pKa: 19.753914
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3401365
• LogD (pH = 7.4): 5.3404417
• Log P: 5.3404455
• Molar Refractivity: 91.5412 cm^3
• Polarizability: 35.02863 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