1-benzylpyrrolidin-3-ol

• ChemBase ID: 137722
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1ccc(cc1)CN1CCC(C1)O
• Canonical SMILES: OC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C11H15NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
• InChIKey: YQMXOIAIYXXXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidin-3-ol
• IUPAC Traditional name: 1-benzylpyrrolidin-3-ol
• Synonyms: 1-Benzyl-3-hydroxypyrrolidine; 1-Benzyl-3-pyrrolidinol; 1-benzylpyrrolidin-3-ol; 1-Benzyl-3-pyrrolidinol; 1-Benzyl-3-hydroxypyrrolidine; 1-苄基-3-羟基吡咯烷; 1-苄基-3-吡咯烷醇

Database IDs

• CAS Number: 775-15-5
• EC Number: 212-273-5
• MDL Number: MFCD00012132
• Beilstein Number: 6039
• PubChem SID: 24848364; 162231983; 24858276
• PubChem CID: 69889

CALCULATED PROPERTIES

• Acid pKa: 14.846702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0453837
• LogD (pH = 7.4): -0.46866646
• Log P: 1.1727425
• Molar Refractivity: 53.4596 cm^3
• Polarizability: 20.963245 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-115 °C/2 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.548; n20/D 1.548(lit.)
• Hydrophobicity(logP): 1.356

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (GC); 95%; 95+%; 97%
• Grade: technical
• Empirical Formula (Hill Notation): C11H15NO

DETAILS

Sigma Aldrich - 302821

Packaging
5, 25 g in glass bottle