3-fluoro-5-methoxyaniline

• ChemBase ID: 95029
• Molecular Formular: C7H8FNO
• Molecular Mass: 141.1429232
• Monoisotopic Mass: 141.0589921
• SMILES: O(c1cc(cc(c1)N)F)C
• Canonical SMILES: COc1cc(N)cc(c1)F
• InChI: InChI=1S/C7H8FNO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3
• InChIKey: BHWSRJOKTBUWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methoxyaniline
• IUPAC Traditional name: 3-fluoro-5-methoxyaniline
• Synonyms: 3-Amino-5-fluoroanisole; 3-Fluoro-5-methoxyaniline 98%; 3-fluoro-5-methoxyaniline

Database IDs

• CAS Number: 2339-58-4
• MDL Number: MFCD00077535
• PubChem SID: 162081680
• PubChem CID: 40427890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1285006
• LogD (pH = 7.4): 1.1293398
• Log P: 1.1293505
• Molar Refractivity: 37.438 cm^3
• Polarizability: 13.678571 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.359

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%; 95+%