3-amino-5-fluorobenzene-1-thiol hydrochloride

• ChemBase ID: 276638
• Molecular Formular: C6H7ClFNS
• Molecular Mass: 179.6428832
• Monoisotopic Mass: 178.99717613
• SMILES: c1(cc(cc(c1)F)N)S.Cl
• Canonical SMILES: Nc1cc(F)cc(c1)S.Cl
• InChI: InChI=1S/C6H6FNS.ClH/c7-4-1-5(8)3-6(9)2-4;/h1-3,9H,8H2;1H
• InChIKey: SNNFKOZCAZQDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluorobenzene-1-thiol hydrochloride
• IUPAC Traditional name: 3-amino-5-fluorobenzenethiol hydrochloride
• Synonyms: 3-amino-5-fluorobenzene-1-thiol hydrochloride

Database IDs

• MDL Number: MFCD19382254
• PubChem SID: 164332548
• PubChem CID: 54594281

CALCULATED PROPERTIES

• Acid pKa: 5.6147923
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.158658
• LogD (pH = 7.4): 0.10901011
• Log P: 1.380229
• Molar Refractivity: 38.9846 cm^3
• Polarizability: 14.178568 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%