2-(pyrrolidin-1-yl)phenol

• ChemBase ID: 85468
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1(c2ccccc2O)CCCC1
• Canonical SMILES: Oc1ccccc1N1CCCC1
• InChI: InChI=1S/C10H13NO/c12-10-6-2-1-5-9(10)11-7-3-4-8-11/h1-2,5-6,12H,3-4,7-8H2
• InChIKey: ZGSBDRFDXWRZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)phenol
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)phenol
• Synonyms: 1-(2-Hydroxyphenyl)pyrrolidine; 2-(1-Pyrrolidino)phenol; 2-(1-Pyrrolidinyl)phenol; 2-tetrahydro-1H-pyrrol-1-ylphenol; 2-(1-吡咯烷基)苯酚

Database IDs

• CAS Number: 4787-77-3
• MDL Number: MFCD00051659
• Beilstein Number: 135437
• PubChem SID: 162072584
• PubChem CID: 2734845

CALCULATED PROPERTIES

• Acid pKa: 10.208348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.169924
• LogD (pH = 7.4): 2.182626
• Log P: 2.1835217
• Molar Refractivity: 50.0085 cm^3
• Polarizability: 18.711517 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 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: 98%; TECH