3,3-difluoropiperidine hydrochloride

• ChemBase ID: 10760
• Molecular Formular: C5H10ClF2N
• Molecular Mass: 157.5894064
• Monoisotopic Mass: 157.04698345
• SMILES: C1CNCC(C1)(F)F.Cl
• Canonical SMILES: FC1(F)CCCNC1.Cl
• InChI: InChI=1S/C5H9F2N.ClH/c6-5(7)2-1-3-8-4-5;/h8H,1-4H2;1H
• InChIKey: LEHHIPIDKQVNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoropiperidine hydrochloride
• IUPAC Traditional name: 3,3-difluoropiperidine hydrochloride
• Synonyms: 3,3-Difluoropiperidine hydrochloride; 3,3-Difluoropiperidine hydrochloride; 3,3-二氟哌啶 盐酸盐

Database IDs

• CAS Number: 496807-97-7
• MDL Number: MFCD03452800
• PubChem SID: 160974067; 24884744
• PubChem CID: 2758349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.89564973
• LogD (pH = 7.4): 0.51559764
• Log P: 0.6848602
• Molar Refractivity: 27.0128 cm^3
• Polarizability: 10.285083 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-239(dec.)°C; 243-247 °C

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H9F2N · HCl

DETAILS

Sigma Aldrich - 665517

Packaging
1 g in glass bottle
250 mg in glass bottle