1-[4-(chloromethyl)benzoyl]pyrrolidine

• ChemBase ID: 251443
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C(=O)(N1CCCC1)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C12H14ClNO/c13-9-10-3-5-11(6-4-10)12(15)14-7-1-2-8-14/h3-6H,1-2,7-9H2
• InChIKey: YXCGADPMMJPRTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)benzoyl]pyrrolidine
• IUPAC Traditional name: 1-[4-(chloromethyl)benzoyl]pyrrolidine
• Synonyms: 1-[4-(chloromethyl)benzoyl]pyrrolidine

Database IDs

• MDL Number: MFCD08729191
• PubChem SID: 164307353
• PubChem CID: 16226862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2642772
• LogD (pH = 7.4): 2.2642777
• Log P: 2.2642777
• Molar Refractivity: 62.3377 cm^3
• Polarizability: 23.456434 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.803

Product Information

• Purity: 95%