1-(4-chlorobenzoyl)pyrrolidine

• ChemBase ID: 90178
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: N1(C(=O)c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C11H12ClNO/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8H2
• InChIKey: DDDOTKBSNHPPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(4-chlorobenzoyl)pyrrolidine
• Synonyms: 1-(4-Chlorobenzoyl)pyrrolidine; (4-Chlorophenyl)(pyrrolidin-1-yl)methanone; 1-(4-Chlorobenzoyl)pyrrolidine

Database IDs

• CAS Number: 19202-05-2; 349644-07-1
• MDL Number: MFCD00587049
• PubChem SID: 162077018
• PubChem CID: 819717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2810802
• LogD (pH = 7.4): 2.2810805
• Log P: 2.2810805
• Molar Refractivity: 57.2756 cm^3
• Polarizability: 21.673159 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 97%