(2R,4R,5S)-2-chloro-3,4-dimethyl-5-phenyl-1,3,2λ5-oxazaphospholidine-2-thione

• ChemBase ID: 147139
• Molecular Formular: C10H13ClNOPS
• Molecular Mass: 261.708081
• Monoisotopic Mass: 261.01439935
• SMILES: C[C@@H]1[C@@H](O[P@@](=S)(N1C)Cl)c1ccccc1
• Canonical SMILES: C[C@@H]1[C@@H](O[P@@](=S)(N1C)Cl)c1ccccc1
• InChI: InChI=1S/C10H13ClNOPS/c1-8-10(9-6-4-3-5-7-9)13-14(11,15)12(8)2/h3-8,10H,1-2H3/t8-,10-,14+/m1/s1
• InChIKey: AYEYHZBPPMGEKL-PWZJLYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R,5S)-2-chloro-3,4-dimethyl-5-phenyl-1,3,2λ^5-oxazaphospholidine-2-thione
• IUPAC Traditional name: (2R,4R,5S)-2-chloro-3,4-dimethyl-5-phenyl-1,3,2λ^5-oxazaphospholidine-2-thione
• Synonyms: (2R,4R,5S)-(+)-2-Chloro-3,4-dimethyl-5-phenyl-1,3,2-oxazaphospholidine 2-sulfide; (2R,4R,5S)-(+)-2-氯-3,4-二甲基-5-苯基-1,3,2-氧氮磷杂环戊烷 2-硫化物

Database IDs

• CAS Number: 28080-20-8
• PubChem SID: 162241330
• PubChem CID: 13694873

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9148893
• LogD (pH = 7.4): 2.9148893
• Log P: 2.9148893
• Molar Refractivity: 68.7582 cm^3
• Polarizability: 27.31144 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129 °C(lit.)
• Optical Rotation: [α]20/D +120°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H13ClNOPS

DETAILS

Sigma Aldrich - 284475

Application
Derivatizing reagent for the 31P NMR determination of enantiomeric purities of alcohols and amines.1