4-fluoro-2-methoxyaniline hydrochloride

• ChemBase ID: 99863
• Molecular Formular: C7H9ClFNO
• Molecular Mass: 177.6038632
• Monoisotopic Mass: 177.03566981
• SMILES: Nc1c(cc(cc1)F)OC.Cl
• Canonical SMILES: COc1cc(F)ccc1N.Cl
• InChI: InChI=1S/C7H8FNO.ClH/c1-10-7-4-5(8)2-3-6(7)9;/h2-4H,9H2,1H3;1H
• InChIKey: MHQFRPFBJOEPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methoxyaniline hydrochloride
• IUPAC Traditional name: 4-fluoro-2-methoxyaniline hydrochloride
• Synonyms: 2-Amino-5-fluoroanisole hydrochloride; 4-Fluoro-2-methoxyaniline hydrochloride 98%; 4-fluoro-2-methoxyaniline hydrochloride

Database IDs

• CAS Number: 178671-97-1
• MDL Number: MFCD09800850
• PubChem SID: 162086110
• PubChem CID: 21183846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1210527
• LogD (pH = 7.4): 1.129245
• Log P: 1.1293505
• Molar Refractivity: 37.438 cm^3
• Polarizability: 13.679371 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-209°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%