2-phenyl-4H-thiochromen-4-one

• ChemBase ID: 138058
• Molecular Formular: C15H10OS
• Molecular Mass: 238.3043
• Monoisotopic Mass: 238.04523594
• SMILES: c1ccc(cc1)c1cc(=O)c2ccccc2s1
• Canonical SMILES: O=c1cc(sc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H10OS/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
• InChIKey: GIQPSSZMIZARDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4H-thiochromen-4-one
• IUPAC Traditional name: 2-phenylthiochromen-4-one
• Synonyms: 1-Thioflavone; 2-Phenylthiochromen-4-one

Database IDs

• CAS Number: 784-62-3
• MDL Number: MFCD00074842
• PubChem SID: 162232317
• PubChem CID: 69914

CALCULATED PROPERTIES

• Acid pKa: 14.723876
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4419396
• LogD (pH = 7.4): 3.4419396
• Log P: 3.4419396
• Molar Refractivity: 73.4145 cm^3
• Polarizability: 27.68602 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H10OS