3-(2-chlorophenyl)pyrrolidine hydrochloride

• ChemBase ID: 70402
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: N1CC(CC1)c1c(cccc1)Cl.Cl
• Canonical SMILES: Clc1ccccc1C1CNCC1.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c11-10-4-2-1-3-9(10)8-5-6-12-7-8;/h1-4,8,12H,5-7H2;1H
• InChIKey: QNOZWUMAYVLCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-chlorophenyl)pyrrolidine hydrochloride
• Synonyms: 3-(2-Chlorophenyl)pyrrolidine hydrochloride

Database IDs

• CAS Number: 1095545-14-4
• MDL Number: MFCD03094760
• PubChem SID: 162036121
• PubChem CID: 45073976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.92279536
• LogD (pH = 7.4): -0.71147275
• Log P: 2.3157406
• Molar Refractivity: 51.6058 cm^3
• Polarizability: 20.275461 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%