2-fluoro-4-(methylsulfanyl)aniline

• ChemBase ID: 97811
• Molecular Formular: C7H8FNS
• Molecular Mass: 157.2085232
• Monoisotopic Mass: 157.03614848
• SMILES: Nc1c(cc(cc1)SC)F
• Canonical SMILES: CSc1ccc(c(c1)F)N
• InChI: InChI=1S/C7H8FNS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
• InChIKey: ZINVZVDSYNURHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(methylsulfanyl)aniline
• IUPAC Traditional name: 2-fluoro-4-(methylsulfanyl)aniline
• Synonyms: 4-Amino-3-fluorothioanisole; 2-Fluoro-4-(methylsulphanyl)aniline; 2-Fluoro-4-(methylmercapto)aniline; 2-Fluoro-4-(methylthio)aniline

Database IDs

• CAS Number: 76180-33-1
• MDL Number: MFCD18909665
• PubChem SID: 162084354
• PubChem CID: 22025617

CALCULATED PROPERTIES

• Acid pKa: 19.541002
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9146911
• LogD (pH = 7.4): 1.9152321
• Log P: 1.915239
• Molar Refractivity: 43.7337 cm^3
• Polarizability: 16.012066 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%