tert-butyl 2,3-dihydro-1H-pyrrole-1-carboxylate

• ChemBase ID: 142880
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: CC(C)(C)OC(=O)N1CCC=C1
• Canonical SMILES: O=C(N1CCC=C1)OC(C)(C)C
• InChI: InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4,6H,5,7H2,1-3H3
• InChIKey: DCVICHWBECIALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,3-dihydro-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2,3-dihydropyrrole-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-2,3-dihydro-1H-pyrrole; N-Boc-2-pyrroline; tert-Butyl 2,3-dihydro-1H-pyrrole-1-carboxylate; N-Boc-2,3-dihydro-1H-pyrrole; 2,3-Dihydro-pyrrole-1-carboxylic acid tert-butyl ester; 1-(叔丁氧羰基)-2,3-二氢-1H-吡咯; 2,3-二氢-1H-吡咯-1-羧酸叔丁酯; N-Boc-2-吡咯啉; N-Boc-2,3-二氢-1H-吡咯

Database IDs

• CAS Number: 73286-71-2
• MDL Number: MFCD03839942
• PubChem SID: 162237106
• PubChem CID: 10844857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5080911
• LogD (pH = 7.4): 1.5080911
• Log P: 1.5080911
• Molar Refractivity: 47.3226 cm^3
• Polarizability: 18.243229 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 185 °F; 85 °C
• Density: 0.980 g/mL at 25 °C
• Refractive Index: n20/D 1.468

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-50
• Safety Statements: 26-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H15NO2

DETAILS

Sigma Aldrich - 709972

Packaging
1 g in glass bottle