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

• ChemBase ID: 19600
• Molecular Formular: C12H8Cl2FNO
• Molecular Mass: 272.1024232
• Monoisotopic Mass: 270.99669746
• SMILES: c1(Oc2cc(c(cc2)F)Cl)c(N)cccc1Cl
• Canonical SMILES: Clc1cc(ccc1F)Oc1c(N)cccc1Cl
• InChI: InChI=1S/C12H8Cl2FNO/c13-8-2-1-3-11(16)12(8)17-7-4-5-10(15)9(14)6-7/h1-6H,16H2
• InChIKey: UOURRDOZYOBKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687230
• PubChem SID: 160982907
• PubChem CID: 26189195

CALCULATED PROPERTIES

• Acid pKa: 19.965565
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9952278
• LogD (pH = 7.4): 3.9953961
• Log P: 3.9953983
• Molar Refractivity: 66.8252 cm^3
• Polarizability: 25.317858 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