2-[(4-bromophenyl)sulfanyl]pyridine-3-carbaldehyde

• ChemBase ID: 41044
• Molecular Formular: C12H8BrNOS
• Molecular Mass: 294.16702
• Monoisotopic Mass: 292.95099688
• SMILES: c1(c(C=O)cccn1)Sc1ccc(Br)cc1
• Canonical SMILES: O=Cc1cccnc1Sc1ccc(cc1)Br
• InChI: InChI=1S/C12H8BrNOS/c13-10-3-5-11(6-4-10)16-12-9(8-15)2-1-7-14-12/h1-8H
• InChIKey: QVQRRCCPMMPHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)sulfanyl]pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-[(4-bromophenyl)sulfanyl]pyridine-3-carbaldehyde
• Synonyms: 2-[(4-Bromophenyl)sulfanyl]nicotinaldehyde

Database IDs

• MDL Number: MFCD00794343
• PubChem SID: 162045807
• PubChem CID: 2763774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0199456
• LogD (pH = 7.4): 4.0200343
• Log P: 4.0200353
• Molar Refractivity: 71.1055 cm^3
• Polarizability: 26.717154 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C; 101-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%