4-(4-chlorobenzoyl)piperidine hydrochloride

• ChemBase ID: 40355
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: C(=O)(c1ccc(cc1)Cl)C1CCNCC1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)C1CCNCC1.Cl
• InChI: InChI=1S/C12H14ClNO.ClH/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h1-4,10,14H,5-8H2;1H
• InChIKey: LZUYKOBTHSPKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-chlorobenzoyl)piperidine hydrochloride
• Synonyms: (4-Chlorophenyl)(4-piperidinyl)methanone hydrochloride; (4-chlorophenyl)(4-piperidyl)methanone hydrochloride; 4-(4-Chlorobenzoyl)piperidine Hydrochloride; (4-Chlorophenyl)-4-piperidinylmethanone Hydrochloride; 4-[(4-chlorophenyl)carbonyl]piperidine hydrochloride; (4-Chlorophenyl)(piperidin-4-yl)methanone hydrochloride; 4-(4-Chlorobenzoyl)-piperidine hydrochloride; (4-Chlorophenyl)(piperidin-4-yl)methanone hydrochloride; 4-(4-Chlorobenzoyl)piperidine hydrochloride

Database IDs

• CAS Number: 55695-51-7
• MDL Number: MFCD00053028
• PubChem SID: 162045118
• PubChem CID: 2777114

CALCULATED PROPERTIES

• Acid pKa: 16.554249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9835419
• LogD (pH = 7.4): -0.3287617
• Log P: 2.2385159
• Molar Refractivity: 61.6972 cm^3
• Polarizability: 24.09127 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 233 - 235°C; 234-238°C; 236 - 237 °C; 236-237°C; 238-239°C
• Hydrophobicity(logP): 1.982

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant/Store at -20°C; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%; 95+%; 96%; 98%