4-(4-chloro-3-methylphenoxy)aniline

• ChemBase ID: 20150
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(c(ccc(c1)Oc1ccc(N)cc1)Cl)C
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C13H12ClNO/c1-9-8-12(6-7-13(9)14)16-11-4-2-10(15)3-5-11/h2-8H,15H2,1H3
• InChIKey: USOPVVWQPSBPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-methylphenoxy)aniline
• IUPAC Traditional name: 4-(4-chloro-3-methylphenoxy)aniline
• Synonyms: 4-(4-Chloro-3-methylphenoxy)aniline

Database IDs

• MDL Number: MFCD00025313
• PubChem SID: 160983457
• PubChem CID: 22688193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7427483
• LogD (pH = 7.4): 3.7618244
• Log P: 3.762073
• Molar Refractivity: 66.8452 cm^3
• Polarizability: 25.41397 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