2-amino-6-chlorobenzene-1-thiol hydrochloride

• ChemBase ID: 260508
• Molecular Formular: C6H7Cl2NS
• Molecular Mass: 196.09748
• Monoisotopic Mass: 194.96762559
• SMILES: c1(c(N)cccc1Cl)S.Cl
• Canonical SMILES: Sc1c(N)cccc1Cl.Cl
• InChI: InChI=1S/C6H6ClNS.ClH/c7-4-2-1-3-5(8)6(4)9;/h1-3,9H,8H2;1H
• InChIKey: AZIASFVIGDHDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chlorobenzene-1-thiol hydrochloride
• IUPAC Traditional name: 2-amino-6-chlorobenzenethiol hydrochloride
• Synonyms: 2-amino-6-chlorobenzene-1-thiol hydrochloride

Database IDs

• MDL Number: MFCD12197228
• PubChem SID: 164316418
• PubChem CID: 18511619

CALCULATED PROPERTIES

• Acid pKa: 5.646995
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7188692
• LogD (pH = 7.4): 0.6122112
• Log P: 1.845179
• Molar Refractivity: 43.573 cm^3
• Polarizability: 16.389267 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.343

Product Information

• Purity: 95%