phenanthrene-9-carbothioamide

• ChemBase ID: 298936
• Molecular Formular: C15H11NS
• Molecular Mass: 237.31954
• Monoisotopic Mass: 237.06122036
• SMILES: c1ccc2c(c1)cc(c1c2cccc1)C(=S)N
• Canonical SMILES: NC(=S)c1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C15H11NS/c16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H2,16,17)
• InChIKey: IHRUNXUYYLHFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthrene-9-carbothioamide
• IUPAC Traditional name: phenanthrene-9-carbothioamide
• Synonyms: Phenanthrene-9-thiocarboxamide; 菲-9-硫代甲酰胺

Database IDs

• MDL Number: MFCD20265359
• PubChem SID: 180684467
• PubChem CID: 73996004

CALCULATED PROPERTIES

• Acid pKa: 13.100857
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.6927092
• LogD (pH = 7.4): 3.69271
• Log P: 3.6927092
• Molar Refractivity: 76.0277 cm^3
• Polarizability: 31.875334 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%