4-chloro-2-fluoro-5-(pyrimidin-2-yloxy)aniline

• ChemBase ID: 40808
• Molecular Formular: C10H7ClFN3O
• Molecular Mass: 239.6334832
• Monoisotopic Mass: 239.02616776
• SMILES: c1(cc(c(cc1Cl)F)N)Oc1ncccn1
• Canonical SMILES: Clc1cc(F)c(cc1Oc1ncccn1)N
• InChI: InChI=1S/C10H7ClFN3O/c11-6-4-7(12)8(13)5-9(6)16-10-14-2-1-3-15-10/h1-5H,13H2
• InChIKey: KQXSKQIBNOCQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-5-(pyrimidin-2-yloxy)aniline
• IUPAC Traditional name: 4-chloro-2-fluoro-5-(pyrimidin-2-yloxy)aniline
• Synonyms: 4-Chloro-2-fluoro-5-(2-pyrimidinyloxy)aniline

Database IDs

• CAS Number: 213675-94-6
• MDL Number: MFCD08056616
• PubChem SID: 162045571
• PubChem CID: 11447802

CALCULATED PROPERTIES

• Acid pKa: 17.868847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1466112
• LogD (pH = 7.4): 2.146629
• Log P: 2.1466293
• Molar Refractivity: 58.6307 cm^3
• Polarizability: 21.675861 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%