tert-butyl 3-bromopyrrolidine-1-carboxylate

• ChemBase ID: 70054
• Molecular Formular: C9H16BrNO2
• Molecular Mass: 250.13284
• Monoisotopic Mass: 249.03644076
• SMILES: N1(CC(CC1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: BrC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6H2,1-3H3
• InChIKey: QJTKPXFJOXKUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromopyrrolidine-1-carboxylate
• Synonyms: (±)-1-Boc-3-bromopyrrolidine; tert-Butyl 3-bromopyrrolidine-1-carboxylate; 1-Boc-3-bromopyrrolidine; N-Boc-3-Bromopyrrolidine

Database IDs

• CAS Number: 939793-16-5
• MDL Number: MFCD08752478
• PubChem SID: 162035779
• PubChem CID: 42614217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8885015
• LogD (pH = 7.4): 1.8885015
• Log P: 1.8885015
• Molar Refractivity: 54.5819 cm^3
• Polarizability: 21.30328 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-53°C; 47-52 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-36-50
• Safety Statements: 26-36-57-60; 26-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319-H400; H302-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P321-P405-P501
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 96%
• Empirical Formula (Hill Notation): C9H16BrNO2

DETAILS

Sigma Aldrich - 722030

Packaging
500 mg in glass bottle