5-(4-chlorophenyl)pyrimidine-2-thiol

• ChemBase ID: 42073
• Molecular Formular: C10H7ClN2S
• Molecular Mass: 222.69398
• Monoisotopic Mass: 222.00184691
• SMILES: c1(ncc(c2ccc(cc2)Cl)cn1)S
• Canonical SMILES: Clc1ccc(cc1)c1cnc(nc1)S
• InChI: InChI=1S/C10H7ClN2S/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)
• InChIKey: TWTICSLSIMZTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)pyrimidine-2-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)pyrimidine-2-thiol
• Synonyms: 5-(4-Chlorophenyl)-2-pyrimidinethiol

Database IDs

• CAS Number: 31408-24-9
• MDL Number: MFCD00232539
• PubChem SID: 162046836
• PubChem CID: 2764252

CALCULATED PROPERTIES

• Acid pKa: 9.096994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0728915
• LogD (pH = 7.4): 3.0646865
• Log P: 3.0729988
• Molar Refractivity: 60.6191 cm^3
• Polarizability: 24.427801 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 268 °C; 265-268°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%