(4S,5S)-2-chloro-4,5-dimethyl-1,3,2λ5-dioxaphospholan-2-one

• ChemBase ID: 137703
• Molecular Formular: C4H8ClO3P
• Molecular Mass: 170.531281
• Monoisotopic Mass: 169.98995843
• SMILES: C[C@H]1[C@@H](OP(=O)(O1)Cl)C
• Canonical SMILES: C[C@@H]1OP(=O)(O[C@H]1C)Cl
• InChI: InChI=1S/C4H8ClO3P/c1-3-4(2)8-9(5,6)7-3/h3-4H,1-2H3/t3-,4-/m0/s1
• InChIKey: NWEOITOLZSNNEX-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-2-chloro-4,5-dimethyl-1,3,2λ^5-dioxaphospholan-2-one
• IUPAC Traditional name: (4S,5S)-2-chloro-4,5-dimethyl-1,3,2λ^5-dioxaphospholan-2-one
• Synonyms: Anderson-Shapiro reagent; (4S,5S)-2-Chloro-4,5-dimethyl-1,3,2-dioxaphospholane 2-oxide; Anderson-Shapiro 试剂; (4S,5S)-2-氯-4,5-二甲基-1,3,2-二氧磷杂环戊烷 2-氧化物

Database IDs

• CAS Number: 112966-13-9
• MDL Number: MFCD00064479
• PubChem SID: 162231965
• PubChem CID: 12032176

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.162839
• LogD (pH = 7.4): 1.162839
• Log P: 1.162839
• Molar Refractivity: 34.0568 cm^3
• Polarizability: 14.155438 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86 °C/0.2 mmHg(lit.)
• Flash Point: 132.8 °F; 56 °C
• Density: 1.3 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.440(lit.)
• Optical Rotation: [α]20/D -15°, neat

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H8ClO3P