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

• ChemBase ID: 41049
• Molecular Formular: C12H10BrNOS
• Molecular Mass: 296.1829
• Monoisotopic Mass: 294.96664695
• SMILES: c1(c(CO)cccn1)Sc1ccc(Br)cc1
• Canonical SMILES: OCc1cccnc1Sc1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrNOS/c13-10-3-5-11(6-4-10)16-12-9(8-15)2-1-7-14-12/h1-7,15H,8H2
• InChIKey: MXMJUUPVVBMWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 338982-33-5
• MDL Number: MFCD00794361
• PubChem SID: 162045812
• PubChem CID: 2763777

CALCULATED PROPERTIES

• Acid pKa: 14.49277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5397816
• LogD (pH = 7.4): 3.540178
• Log P: 3.5401833
• Molar Refractivity: 71.3374 cm^3
• Polarizability: 27.264202 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95 °C; 94-95.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%