(S)-(4-bromo-2,5-dichlorophenyl methyl phenyl(sulfanylidene)phosphonite)

• ChemBase ID: 128039
• Molecular Formular: C13H10BrCl2O2PS
• Molecular Mass: 412.066061
• Monoisotopic Mass: 409.86995455
• SMILES: c1([P@@](=S)(Oc2c(cc(Br)c(c2)Cl)Cl)OC)ccccc1
• Canonical SMILES: CO[P@@](=S)(c1ccccc1)Oc1cc(Cl)c(cc1Cl)Br
• InChI: InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3/t19-/m0/s1
• InChIKey: CVRALZAYCYJELZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-(4-bromo-2,5-dichlorophenyl methyl phenyl(sulfanylidene)phosphonite)
• IUPAC Traditional name: leptophos
• Synonyms: Leptophos

Database IDs

• CAS Number: 21609-90-5
• PubChem SID: 162222355
• PubChem CID: 45356231; 30709
• Chemspider ID: 28496
• Unique Ingredient Identifier: C45E8FUG3Z
• Wikipedia Title: Leptophos

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.1779
• LogD (pH = 7.4): 6.1779
• Log P: 6.1779
• Molar Refractivity: 91.2119 cm^3
• Polarizability: 36.397892 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White crystalline solid
• Melting Point: 70 °C
• Boiling Point: 180 °C (decomp.)
• Density: 1.53 g/cm3
• Vapor Pressure: 2.3E-8 mm Hg
• Partition Coefficient: 6.31

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• Risk Statements: R21, R25, R39/25, R50/53
• Safety Statements: S1/2, S25, S36/37/39, S45, S60, S61
• GHS Pictograms: GHS environment; GHS health hazard; GHS skull and crossbones
• GHS Signal Word: DANGER
• LD50: Rat 135mg/kg (intraperitoneal)Rat 19mg/kg (oral)Rat 44mg/kg (skin)
• GHS Hazard statements: 301, 312, 370, 410
• GHS Precautionary statements: 260, 264, 270, 273, 280, 301+310, 302+352, 307+311, 312, 321, 322, 330, 363, 405, 501