1-ethylpiperidine; phosphonous acid

• ChemBase ID: 151617
• Molecular Formular: C7H18NO2P
• Molecular Mass: 179.197081
• Monoisotopic Mass: 179.10751545
• SMILES: CCN1CCCCC1.OPO
• Canonical SMILES: CCN1CCCCC1.OPO
• InChI: InChI=1S/C7H15N.H3O2P/c1-2-8-6-4-3-5-7-8;1-3-2/h2-7H2,1H3;1-3H
• InChIKey: BNCZSWZTYPTERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperidine; phosphonous acid
• IUPAC Traditional name: N-ethylpiperidine; phosphonous acid
• Synonyms: 1-Ethylpiperidinium phosphinate; 1-Ethylpiperidine hypophosphite; 1-乙基次磷酸哌啶

Database IDs

• CAS Number: 145060-63-5
• MDL Number: MFCD00216621
• PubChem SID: 24867286; 162245768
• PubChem CID: 11492035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.0680737
• LogD (pH = 7.4): -1.2094212
• Log P: 1.3973435
• Molar Refractivity: 36.8787 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43 °C(lit.)
• Flash Point: 132.8 °F; 56 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H18NO2P

DETAILS

Sigma Aldrich - 436178

Packaging
5, 25 g in glass bottle
Application
Reagent for: Synthesis of spiroketals via intramolecular iodoetherification1 A facile radical cyclization diverted to a rearrangement-cyclization with base2 Radical deoxygenation3 Synthesis of allylic H-phosphinates4