2-(4-chlorophenoxy)-4-methylaniline

• ChemBase ID: 19923
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(Oc2ccc(Cl)cc2)c(ccc(c1)C)N
• Canonical SMILES: Clc1ccc(cc1)Oc1cc(C)ccc1N
• InChI: InChI=1S/C13H12ClNO/c1-9-2-7-12(15)13(8-9)16-11-5-3-10(14)4-6-11/h2-8H,15H2,1H3
• InChIKey: RTYTYJAUNOZUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-4-methylaniline
• IUPAC Traditional name: 2-(4-chlorophenoxy)-4-methylaniline
• Synonyms: 2-(4-Chlorophenoxy)-4-methylaniline

Database IDs

• MDL Number: MFCD08687434
• PubChem SID: 160983230
• PubChem CID: 26189592

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7596443
• LogD (pH = 7.4): 3.7620425
• Log P: 3.762073
• Molar Refractivity: 66.8452 cm^3
• Polarizability: 25.415503 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