4-amino-2-fluorobenzene-1-thiol

• ChemBase ID: 258033
• Molecular Formular: C6H6FNS
• Molecular Mass: 143.1819432
• Monoisotopic Mass: 143.02049842
• SMILES: c1(cc(N)ccc1S)F
• Canonical SMILES: Nc1ccc(c(c1)F)S
• InChI: InChI=1S/C6H6FNS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
• InChIKey: QJBZPZHMEVSWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11635108
• PubChem SID: 164313943
• PubChem CID: 19867378

CALCULATED PROPERTIES

• Acid pKa: 5.654191
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2815865
• LogD (pH = 7.4): 0.1623106
• Log P: 1.4025425
• Molar Refractivity: 38.9846 cm^3
• Polarizability: 14.181348 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%