(5R)-1-benzyl-5-(chloromethyl)pyrrolidin-2-one

• ChemBase ID: 295116
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: c1ccc(cc1)CN1[C@H](CCC1=O)CCl
• Canonical SMILES: ClC[C@H]1CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C12H14ClNO/c13-8-11-6-7-12(15)14(11)9-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m1/s1
• InChIKey: BRRQAOCSBBICOV-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-1-benzyl-5-(chloromethyl)pyrrolidin-2-one
• IUPAC Traditional name: (5R)-1-benzyl-5-(chloromethyl)pyrrolidin-2-one
• Synonyms: (R)-1-Benzyl-5-chloromethyl-2-pyrrolidinone

Database IDs

• PubChem SID: 180680647
• PubChem CID: 57361629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0927968
• LogD (pH = 7.4): 2.0927968
• Log P: 2.0927968
• Molar Refractivity: 60.7807 cm^3
• Polarizability: 23.672504 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

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: 95%