3-chloro-2-(3,4-difluorophenoxy)aniline

• ChemBase ID: 19633
• Molecular Formular: C12H8ClF2NO
• Molecular Mass: 255.6478264
• Monoisotopic Mass: 255.026248
• SMILES: c1(Oc2cc(c(cc2)F)F)c(N)cccc1Cl
• Canonical SMILES: Fc1cc(ccc1F)Oc1c(N)cccc1Cl
• InChI: InChI=1S/C12H8ClF2NO/c13-8-2-1-3-11(16)12(8)17-7-4-5-9(14)10(15)6-7/h1-6H,16H2
• InChIKey: AJMQBVCSOYZLTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687259
• PubChem SID: 160982940
• PubChem CID: 26189234

CALCULATED PROPERTIES

• Acid pKa: 19.962845
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5338898
• LogD (pH = 7.4): 3.5340536
• Log P: 3.5340557
• Molar Refractivity: 62.2368 cm^3
• Polarizability: 23.116417 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