2-chloro-5,5-dimethyl-1,3,2-dioxaphosphinane

• ChemBase ID: 150448
• Molecular Formular: C5H10ClO2P
• Molecular Mass: 168.558461
• Monoisotopic Mass: 168.01069387
• SMILES: CC1(COP(OC1)Cl)C
• Canonical SMILES: ClP1OCC(CO1)(C)C
• InChI: InChI=1S/C5H10ClO2P/c1-5(2)3-7-9(6)8-4-5/h3-4H2,1-2H3
• InChIKey: RAOZVFGTRXLBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,5-dimethyl-1,3,2-dioxaphosphinane
• IUPAC Traditional name: 2-chloro-5,5-dimethyl-1,3,2-dioxaphosphinane
• Synonyms: 2-Chloro-5,5-dimethyl-1,3,2-dioxaphosphorinane; 2-氯-5,5-二甲基-1,3,2-二氧磷杂环己烷

Database IDs

• CAS Number: 2428-06-0
• EC Number: 219-380-6
• PubChem SID: 24878542; 162244609
• PubChem CID: 75508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3309
• LogD (pH = 7.4): 2.3309
• Log P: 2.3309
• Molar Refractivity: 38.7218 cm^3
• Polarizability: 15.287967 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46-47 °C/1.6 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 1.215 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.476(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3094
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H314
• GHS Precautionary statements: P231 + P232-P280-P305 + P351 + P338-P310-P422
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3094 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H10ClO2P

DETAILS

Sigma Aldrich - 541516

Packaging
25 g in Sure/Seal™