2-(5-chlorothiophen-2-yl)pyrrolidine

• ChemBase ID: 297449
• Molecular Formular: C8H10ClNS
• Molecular Mass: 187.6897
• Monoisotopic Mass: 187.02224801
• SMILES: c1cc(sc1C1CCCN1)Cl
• Canonical SMILES: Clc1ccc(s1)C1CCCN1
• InChI: InChI=1S/C8H10ClNS/c9-8-4-3-7(11-8)6-2-1-5-10-6/h3-4,6,10H,1-2,5H2
• InChIKey: XMSYAIXTGCQRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)pyrrolidine
• IUPAC Traditional name: 2-(5-chlorothiophen-2-yl)pyrrolidine
• Synonyms: 2-(5-Chloro-2-thienyl)pyrrolidine; 2-(5-氯-2-噻吩基)吡咯烷

Database IDs

• CAS Number: 524674-42-8
• MDL Number: MFCD05189303
• PubChem SID: 180682980
• PubChem CID: 4305829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5299459
• LogD (pH = 7.4): 0.28636843
• Log P: 2.6800811
• Molar Refractivity: 47.3718 cm^3
• Polarizability: 19.075607 Å^3
• Polar Surface Area: 12.03 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: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%