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

• ChemBase ID: 20070
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1(c(cc(N)cc1)Cl)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1Cl)N
• InChI: InChI=1S/C13H12ClNO2/c1-16-10-3-2-4-11(8-10)17-13-6-5-9(15)7-12(13)14/h2-8H,15H2,1H3
• InChIKey: ZKFZVCBUFBFPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687366
• PubChem SID: 160983377
• PubChem CID: 17605533

CALCULATED PROPERTIES

• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Donor: 1
• LogD (pH = 5.5): 3.086107
• LogD (pH = 7.4): 3.0909188
• Log P: 3.0909805
• Molar Refractivity: 68.2672 cm^3
• Polarizability: 26.199896 Å^3
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false