4,4-difluoropiperidine hydrochloride

• ChemBase ID: 10431
• Molecular Formular: C5H10ClF2N
• Molecular Mass: 157.5894064
• Monoisotopic Mass: 157.04698345
• SMILES: C1CNCCC1(F)F.Cl
• Canonical SMILES: FC1(F)CCNCC1.Cl
• InChI: InChI=1S/C5H9F2N.ClH/c6-5(7)1-3-8-4-2-5;/h8H,1-4H2;1H
• InChIKey: OABUKBBBSMNNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoropiperidine hydrochloride
• IUPAC Traditional name: 4,4-difluoropiperidine hydrochloride
• Synonyms: 4,4-Difluoropiperidine hydrochloride; 4,4-Difluoropiperidine hydrochloride; 4,4-二氟哌啶 盐酸盐

Database IDs

• CAS Number: 144230-52-4
• MDL Number: MFCD03095381
• PubChem SID: 24884745; 160973738
• PubChem CID: 2758351

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2552228
• LogD (pH = 7.4): -0.9923955
• Log P: 0.87684554
• Molar Refractivity: 26.296 cm^3
• Polarizability: 10.284856 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177 °C; 173-177°C; ca 172°C

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H9F2N · HCl

DETAILS

Sigma Aldrich - 665525

Packaging
1 g in glass bottle
250 mg in glass bottle