2-amino-4-fluorobenzene-1-thiol

• ChemBase ID: 258034
• Molecular Formular: C6H6FNS
• Molecular Mass: 143.1819432
• Monoisotopic Mass: 143.02049842
• SMILES: c1(cc(ccc1S)F)N
• Canonical SMILES: Fc1ccc(c(c1)N)S
• InChI: InChI=1S/C6H6FNS/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2
• InChIKey: MAOTUJPKBAIACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluorobenzene-1-thiol
• IUPAC Traditional name: 2-amino-4-fluorobenzenethiol
• Synonyms: 2-amino-4-fluorobenzene-1-thiol

Database IDs

• CAS Number: 131105-89-0
• MDL Number: MFCD09909741
• PubChem SID: 164313944
• PubChem CID: 11105480

CALCULATED PROPERTIES

• Acid pKa: 5.693565
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2128295
• LogD (pH = 7.4): 0.14274332
• Log P: 1.380229
• Molar Refractivity: 38.9846 cm^3
• Polarizability: 14.177882 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%; 98%