2-fluoro-3-methylaniline

• ChemBase ID: 23891
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: c1cc(c(c(c1)N)F)C
• Canonical SMILES: Fc1c(C)cccc1N
• InChI: InChI=1S/C7H8FN/c1-5-3-2-4-6(9)7(5)8/h2-4H,9H2,1H3
• InChIKey: WFZUBZAEFXETBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methylaniline
• IUPAC Traditional name: 2-fluoro-3-methylaniline
• Synonyms: 3-Amino-2-fluorotoluene; 3-Amino-2-fluorotoluene; 2-Fluoro-m-toluidine; 2-Fluoro-3-methylaniline

Database IDs

• CAS Number: 1978-33-2
• MDL Number: MFCD06410915
• PubChem SID: 160987198
• PubChem CID: 22734623

CALCULATED PROPERTIES

• Acid pKa: 19.506437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7995878
• LogD (pH = 7.4): 1.8004324
• Log P: 1.8004432
• Molar Refractivity: 36.016 cm^3
• Polarizability: 12.893688 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 80°C
• Density: 1.1
• Hydrophobicity(logP): 1.757

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 98%