4-[(4-fluorophenyl)sulfanyl]aniline

• ChemBase ID: 42043
• Molecular Formular: C12H10FNS
• Molecular Mass: 219.2779032
• Monoisotopic Mass: 219.05179855
• SMILES: S(c1ccc(F)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Sc1ccc(cc1)F
• InChI: InChI=1S/C12H10FNS/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2
• InChIKey: LNYUNEQJZJOMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(4-fluorophenyl)sulfanyl]aniline
• Synonyms: 4-Amino-4'-fluorodiphenyl thioether; 4-(4-Fluorophenylthio)aniline 97%; 4-[(4-Fluorophenyl)sulfanyl]aniline

Database IDs

• CAS Number: 24900-69-4
• MDL Number: MFCD00172068
• PubChem SID: 162046806
• PubChem CID: 2774740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4688482
• LogD (pH = 7.4): 3.4756835
• Log P: 3.4757712
• Molar Refractivity: 63.6589 cm^3
• Polarizability: 23.740414 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%