4-(2,5-dichlorophenoxy)-3-fluoroaniline

• ChemBase ID: 265297
• Molecular Formular: C12H8Cl2FNO
• Molecular Mass: 272.1024232
• Monoisotopic Mass: 270.99669746
• SMILES: c1(Oc2c(cc(N)cc2)F)cc(ccc1Cl)Cl
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C12H8Cl2FNO/c13-7-1-3-9(14)12(5-7)17-11-4-2-8(16)6-10(11)15/h1-6H,16H2
• InChIKey: JHQYMVKFYOBJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorophenoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(2,5-dichlorophenoxy)-3-fluoroaniline
• Synonyms: 4-(2,5-dichlorophenoxy)-3-fluoroaniline

Database IDs

• MDL Number: MFCD11193294
• PubChem SID: 164321207
• PubChem CID: 28972706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.993876
• LogD (pH = 7.4): 3.9953792
• Log P: 3.9953983
• Molar Refractivity: 66.8252 cm^3
• Polarizability: 25.287952 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 4.432

Product Information

• Purity: 95%