4-fluoro-2-methoxyaniline

• ChemBase ID: 67913
• Molecular Formular: C7H8FNO
• Molecular Mass: 141.1429232
• Monoisotopic Mass: 141.0589921
• SMILES: Nc1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1N
• InChI: InChI=1S/C7H8FNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
• InChIKey: BNRRMRUVYDETQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methoxyaniline
• IUPAC Traditional name: 4-fluoro-2-methoxyaniline
• Synonyms: 4-Fluoro-2-methoxyaniline

Database IDs

• CAS Number: 450-91-9
• MDL Number: MFCD00077536
• PubChem SID: 162033648
• PubChem CID: 13532228

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

• Hydrophobicity(logP): 1.455

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%