{2-[(4-chlorophenyl)sulfanyl]pyridin-3-yl}methanol

• ChemBase ID: 41051
• Molecular Formular: C12H10ClNOS
• Molecular Mass: 251.7319
• Monoisotopic Mass: 251.01716263
• SMILES: c1(c(CO)cccn1)Sc1ccc(Cl)cc1
• Canonical SMILES: OCc1cccnc1Sc1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNOS/c13-10-3-5-11(6-4-10)16-12-9(8-15)2-1-7-14-12/h1-7,15H,8H2
• InChIKey: ILHJCKVEPXJJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-chlorophenyl)sulfanyl]pyridin-3-yl}methanol
• IUPAC Traditional name: {2-[(4-chlorophenyl)sulfanyl]pyridin-3-yl}methanol
• Synonyms: {2-[(4-Chlorophenyl)sulfanyl]-3-pyridinyl}methanol

Database IDs

• CAS Number: 51723-83-2
• MDL Number: MFCD00794373
• PubChem SID: 162045814
• PubChem CID: 2763779

CALCULATED PROPERTIES

• Acid pKa: 14.492802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.375073
• LogD (pH = 7.4): 3.3754702
• Log P: 3.3754754
• Molar Refractivity: 68.5194 cm^3
• Polarizability: 26.387665 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%