1-phenylpyrrolidine

• ChemBase ID: 293606
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: N1(c2ccccc2)CCCC1
• Canonical SMILES: C1CCN(C1)c1ccccc1
• InChI: InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2
• InChIKey: VDQQJMHXZCMNMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpyrrolidine
• IUPAC Traditional name: 1-phenylpyrrolidine
• Synonyms: 1-Phenylpyrrolidine; 1-Phenylpyrrolidine; 1-苯基吡咯烷

Database IDs

• CAS Number: 4096-21-3
• EC Number: 223-849-0
• MDL Number: MFCD00015897
• Beilstein Number: 117030
• PubChem SID: 180679137
• PubChem CID: 77726

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3251374
• LogD (pH = 7.4): 2.4846222
• Log P: 2.4870872
• Molar Refractivity: 48.0276 cm^3
• Polarizability: 18.140244 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-134°C/19mm
• Refractive Index: 1.5820

Safety Information

• European Hazard Symbols: X
• Risk Statements: 21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311
• GHS Precautionary statements: P280-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 98+%