2-chloro-5,5-dimethyl-1,3,2λ5-dioxaphosphinan-2-one

• ChemBase ID: 140099
• Molecular Formular: C5H10ClO3P
• Molecular Mass: 184.557861
• Monoisotopic Mass: 184.00560849
• SMILES: CC1(COP(=O)(OC1)Cl)C
• Canonical SMILES: CC1(C)COP(=O)(OC1)Cl
• InChI: InChI=1S/C5H10ClO3P/c1-5(2)3-8-10(6,7)9-4-5/h3-4H2,1-2H3
• InChIKey: VZMUCIBBVMLEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,5-dimethyl-1,3,2λ^5-dioxaphosphinan-2-one
• IUPAC Traditional name: 2-chloro-5,5-dimethyl-1,3,2λ^5-dioxaphosphinan-2-one
• Synonyms: 2-Chloro-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-oxide; 2-氯-5,5-二甲基-1,3,2-二氧磷杂环己烷 2-氧化物

Database IDs

• CAS Number: 4090-55-5
• EC Number: 223-831-2
• MDL Number: MFCD03425416
• PubChem SID: 24878541; 162234343
• PubChem CID: 77716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3613238
• LogD (pH = 7.4): 1.3613238
• Log P: 1.3613238
• Molar Refractivity: 38.8439 cm^3
• Polarizability: 15.956065 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-102 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• 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 1759 8/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H10ClO3P

DETAILS

Sigma Aldrich - 541508

Packaging
25 g in glass bottle