3-fluoro-4-(methylsulfanyl)aniline

• ChemBase ID: 282670
• Molecular Formular: C7H8FNS
• Molecular Mass: 157.2085232
• Monoisotopic Mass: 157.03614848
• SMILES: c1(cc(N)ccc1SC)F
• Canonical SMILES: CSc1ccc(cc1F)N
• InChI: InChI=1S/C7H8FNS/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
• InChIKey: WVMOEJCBXYTAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(methylsulfanyl)aniline
• IUPAC Traditional name: 3-fluoro-4-(methylsulfanyl)aniline
• Synonyms: 3-fluoro-4-(methylsulfanyl)aniline

Database IDs

• MDL Number: MFCD11636348
• PubChem SID: 180668201
• PubChem CID: 22592496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.910256
• LogD (pH = 7.4): 1.9151758
• Log P: 1.915239
• Molar Refractivity: 43.7337 cm^3
• Polarizability: 16.017052 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.914

Product Information

• Purity: 95%