3-chloro-4-(2-methoxyphenoxy)aniline

• ChemBase ID: 20054
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: O(c1c(cc(N)cc1)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1Cl)N
• InChI: InChI=1S/C13H12ClNO2/c1-16-12-4-2-3-5-13(12)17-11-7-6-9(15)8-10(11)14/h2-8H,15H2,1H3
• InChIKey: GPQVRPPIICBPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(2-methoxyphenoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(2-methoxyphenoxy)aniline
• Synonyms: 3-Chloro-4-(2-methoxyphenoxy)phenylamine

Database IDs

• MDL Number: MFCD07365131
• PubChem SID: 160983361
• PubChem CID: 17605532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0857537
• LogD (pH = 7.4): 3.0909142
• Log P: 3.0909805
• Molar Refractivity: 68.2672 cm^3
• Polarizability: 26.201368 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false