2-fluoro-4-(propan-2-yloxy)aniline hydrochloride

• ChemBase ID: 813511
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: Cl.Nc1c(cc(cc1)OC(C)C)F
• Canonical SMILES: CC(Oc1ccc(c(c1)F)N)C.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-6(2)12-7-3-4-9(11)8(10)5-7;/h3-6H,11H2,1-2H3;1H
• InChIKey: OWTZAMYNRDYUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(propan-2-yloxy)aniline hydrochloride
• IUPAC Traditional name: 2-fluoro-4-isopropoxyaniline hydrochloride
• Synonyms: 2-FLUORO-4-ISOPROPOXYANILINE HYDROCHLORIDE

Database IDs

• CAS Number: 850568-35-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.90059
• LogD (pH = 7.4): 1.9027065
• Log P: 1.9027336
• Molar Refractivity: 46.6054 cm^3
• Polarizability: 17.338667 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%