2-fluoro-3-methoxyaniline

• ChemBase ID: 68943
• Molecular Formular: C7H8FNO
• Molecular Mass: 141.1429232
• Monoisotopic Mass: 141.0589921
• SMILES: Nc1c(c(ccc1)OC)F
• Canonical SMILES: COc1cccc(c1F)N
• InChI: InChI=1S/C7H8FNO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,9H2,1H3
• InChIKey: KOSZHDVTNURERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methoxyaniline
• IUPAC Traditional name: 2-fluoro-3-methoxyaniline
• Synonyms: 2-Fluoro-3-methoxyaniline

Database IDs

• CAS Number: 801282-00-8
• MDL Number: MFCD11042216
• PubChem SID: 162034673
• PubChem CID: 22504666

CALCULATED PROPERTIES

• Acid pKa: 18.501709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1291529
• LogD (pH = 7.4): 1.129348
• Log P: 1.1293505
• Molar Refractivity: 37.438 cm^3
• Polarizability: 13.680024 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%