4,4-difluoro-1-methylpiperidine

• ChemBase ID: 144433
• Molecular Formular: C6H11F2N
• Molecular Mass: 135.1550464
• Monoisotopic Mass: 135.0859558
• SMILES: CN1CCC(CC1)(F)F
• Canonical SMILES: CN1CCC(CC1)(F)F
• InChI: InChI=1S/C6H11F2N/c1-9-4-2-6(7,8)3-5-9/h2-5H2,1H3
• InChIKey: LFHMKODCPPOLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-methylpiperidine
• IUPAC Traditional name: 4,4-difluoro-1-methylpiperidine
• Synonyms: 4,4-Difluoro-1-methylpiperidine

Database IDs

• CAS Number: 1186194-60-4
• MDL Number: MFCD12546945
• PubChem SID: 162238648
• PubChem CID: 23394529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.4203568
• LogD (pH = 7.4): 0.353118
• Log P: 1.2598935
• Molar Refractivity: 31.5907 cm^3
• Polarizability: 12.086812 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 21 °C; 69.8 °F
• Density: 1.054 g/mL at 25 °C
• Refractive Index: n20/D 1.403

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 11-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H11F2N

DETAILS

Sigma Aldrich - 734020

Packaging
1 g in glass bottle