4-amino-2-chlorobenzene-1-thiol

• ChemBase ID: 258036
• Molecular Formular: C6H6ClNS
• Molecular Mass: 159.63654
• Monoisotopic Mass: 158.99094788
• SMILES: c1(cc(N)ccc1S)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)S
• InChI: InChI=1S/C6H6ClNS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
• InChIKey: ZYAMARVMEHHNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chlorobenzene-1-thiol
• IUPAC Traditional name: 4-amino-2-chlorobenzenethiol
• Synonyms: 4-amino-2-chlorobenzene-1-thiol

Database IDs

• MDL Number: MFCD11635112
• PubChem SID: 164313946
• PubChem CID: 13519352

CALCULATED PROPERTIES

• Acid pKa: 5.7241373
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7891905
• LogD (pH = 7.4): 0.66147697
• Log P: 1.8862388
• Molar Refractivity: 43.573 cm^3
• Polarizability: 16.385506 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.343

Product Information

• Purity: 95%