1-(3-chlorobenzoyl)pyrrolidine

• ChemBase ID: 299209
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: c1cc(cc(c1)Cl)C(=O)N1CCCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C11H12ClNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2
• InChIKey: UALNNNIKSZWNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(3-chlorobenzoyl)pyrrolidine
• Synonyms: 1-(3-Chlorobenzoyl)pyrrolidine

Database IDs

• CAS Number: 329058-19-7
• MDL Number: MFCD01214038
• PubChem SID: 180684740
• PubChem CID: 722338

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: 21.670671 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%