5-fluoro-2,4-dimethoxyaniline

• ChemBase ID: 54679
• Molecular Formular: C8H10FNO2
• Molecular Mass: 171.1689032
• Monoisotopic Mass: 171.06955679
• SMILES: Nc1c(cc(c(c1)F)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1N)F
• InChI: InChI=1S/C8H10FNO2/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4H,10H2,1-2H3
• InChIKey: QOIDQMOZTRAYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,4-dimethoxyaniline
• IUPAC Traditional name: 5-fluoro-2,4-dimethoxyaniline
• Synonyms: 1-Amino-2,4-dimethoxy-5-fluorobenzene; 2,4-Dimethoxy-5-fluoroaniline; 5-fluoro-2,4-dimethoxyaniline

Database IDs

• CAS Number: 195136-65-3
• MDL Number: MFCD12547861
• PubChem SID: 162059442
• PubChem CID: 10749694

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.959122
• LogD (pH = 7.4): 0.9715189
• Log P: 0.9716793
• Molar Refractivity: 43.9012 cm^3
• Polarizability: 16.23206 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C
• Hydrophobicity(logP): 1.309

Safety Information

• Storage Warning: CORROSIVE; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%