diphenyl(sulfanyl)-λ5-phosphanethione

• ChemBase ID: 283900
• Molecular Formular: C12H11PS2
• Molecular Mass: 250.319501
• Monoisotopic Mass: 250.00397898
• SMILES: P(=S)(c1ccccc1)(c1ccccc1)S
• Canonical SMILES: SP(=S)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C12H11PS2/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,14,15)
• InChIKey: CLUOCCWZZAGLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl(sulfanyl)-λ^5-phosphanethione
• IUPAC Traditional name: diphenyl(sulfanyl)-λ^5-phosphanethione
• Synonyms: diphenyl(sulfanyl)-$l^{5}-phosphanethione; Diphenyldithiophosphonic acid; 二苯基二硫代磷酸

Database IDs

• CAS Number: 1015-38-9
• MDL Number: MFCD00014457
• PubChem SID: 180669431
• PubChem CID: 129564

CALCULATED PROPERTIES

• Acid pKa: 9.208112
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.287918
• LogD (pH = 7.4): 4.281552
• Log P: 4.288
• Molar Refractivity: 72.1382 cm^3
• Polarizability: 29.694618 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 55-56°C
• Hydrophobicity(logP): 3.81

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%