(4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2$l^{5}-dioxaphosphinan-2-one hydrate

• ChemBase ID: 44820
• Molecular Formular: C11H17O5P
• Molecular Mass: 260.223441
• Monoisotopic Mass: 260.08136027
• SMILES: P1(=O)(O[C@H](C(CO1)(C)C)c1ccccc1)O.O
• Canonical SMILES: CC1(C)COP(=O)(O[C@H]1c1ccccc1)O.O
• InChI: InChI=1S/C11H15O4P.H2O/c1-11(2)8-14-16(12,13)15-10(11)9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,12,13);1H2/t10-;/m0./s1
• InChIKey: MHOPBMJZQKXMOE-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2$l^{5}-dioxaphosphinan-2-one hydrate; (4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2λ^5-dioxaphosphinan-2-one hydrate
• IUPAC Traditional name: (4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2$l^{5}-dioxaphosphinan-2-one hydrate; (4S)-2-hydroxy-5,5-dimethyl-4-phenyl-1,3,2λ^5-dioxaphosphinan-2-one hydrate
• Synonyms: (S)-(+)-Phencyphos hydrate; (S)-(+)-Phencyphos hydrate; (4S)-(+)-5,5-Dimethyl-4-phenyl-1,3,2-dioxaphosphinan-2-ol 2-oxide hydrate; (4S)-(+)-5,5-Dimethyl-2-hydroxy-4-phenyl-1,3,2-dioxaphosphinane 2-oxide hydrate

Database IDs

• MDL Number: MFCD00150923
• PubChem SID: 162049583
• PubChem CID: 45588458

CALCULATED PROPERTIES

• Acid pKa: 1.8521078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.026313566
• LogD (pH = 7.4): 0.0040602377
• Log P: 2.3801677
• Molar Refractivity: 59.555 cm^3
• Polarizability: 23.960382 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: > 99%; >99%