4-(2,4-difluorobenzoyl)piperidine hydrochloride

• ChemBase ID: 296357
• Molecular Formular: C12H14ClF2NO
• Molecular Mass: 261.6954664
• Monoisotopic Mass: 261.07319819
• SMILES: c1cc(c(cc1F)F)C(=O)C1CCNCC1.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C12H13F2NO.ClH/c13-9-1-2-10(11(14)7-9)12(16)8-3-5-15-6-4-8;/h1-2,7-8,15H,3-6H2;1H
• InChIKey: QPJONRGTWKXJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorobenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2,4-difluorobenzoyl)piperidine hydrochloride
• Synonyms: 4-(2,4-Difluorobenzoyl)piperidine hydrochloride; 4-(2,4-Difluorobenzoyl)piperidine hydrochloride; 4-(2,4-二氟苯酰)哌啶盐酸盐

Database IDs

• CAS Number: 106266-04-0
• MDL Number: MFCD01313310
• PubChem SID: 180681888
• PubChem CID: 18759874

CALCULATED PROPERTIES

• Acid pKa: 15.843567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3021827
• LogD (pH = 7.4): -0.6474016
• Log P: 1.9198751
• Molar Refractivity: 57.3252 cm^3
• Polarizability: 21.607893 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%