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

• ChemBase ID: 248228
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: c1(cc(ccc1N)F)OC(C)C.Cl
• Canonical SMILES: CC(Oc1cc(F)ccc1N)C.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-6(2)12-9-5-7(10)3-4-8(9)11;/h3-6H,11H2,1-2H3;1H
• InChIKey: BRZWKQHIDWNMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 380430-47-7
• MDL Number: MFCD01632194
• PubChem SID: 164304138
• PubChem CID: 44886916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8928299
• LogD (pH = 7.4): 1.9026074
• Log P: 1.9027336
• Molar Refractivity: 46.6054 cm^3
• Polarizability: 17.339537 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.376

Product Information

• Purity: 95%; 98%