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

• ChemBase ID: 20067
• Molecular Formular: C12H8Cl2FNO
• Molecular Mass: 272.1024232
• Monoisotopic Mass: 270.99669746
• SMILES: c1(c(cc(N)cc1)Cl)Oc1cc(c(cc1)F)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H8Cl2FNO/c13-9-6-8(2-3-11(9)15)17-12-4-1-7(16)5-10(12)14/h1-6H,16H2
• InChIKey: OSMQEVFJSKPMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687231
• PubChem SID: 160983374
• PubChem CID: 26189710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.992484
• LogD (pH = 7.4): 3.9953616
• Log P: 3.9953983
• Molar Refractivity: 66.8252 cm^3
• Polarizability: 25.31624 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