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

• ChemBase ID: 20101
• Molecular Formular: C12H8ClF2NO
• Molecular Mass: 255.6478264
• Monoisotopic Mass: 255.026248
• SMILES: c1(c(cc(N)cc1)Cl)Oc1cc(c(cc1)F)F
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C12H8ClF2NO/c13-9-5-7(16)1-4-12(9)17-8-2-3-10(14)11(15)6-8/h1-6H,16H2
• InChIKey: SLRIPXPOBGGHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687261
• PubChem SID: 160983408
• PubChem CID: 26189726

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5312185
• LogD (pH = 7.4): 3.5340197
• Log P: 3.5340557
• Molar Refractivity: 62.2368 cm^3
• Polarizability: 23.114832 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