tert-butyl 4-bromopiperidine-1-carboxylate

• ChemBase ID: 141379
• Molecular Formular: C10H18BrNO2
• Molecular Mass: 264.15942
• Monoisotopic Mass: 263.05209082
• SMILES: CC(C)(C)OC(=O)N1CCC(CC1)Br
• Canonical SMILES: BrC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18BrNO2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h8H,4-7H2,1-3H3
• InChIKey: KZBWIYHDNQHMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-bromopiperidine-1-carboxylate
• Synonyms: 1-Boc-4-bromopiperidine; N-Boc-4-Bromopiperidine; 1-Boc-4-溴哌啶

Database IDs

• CAS Number: 180695-79-8
• MDL Number: MFCD04115039
• PubChem SID: 162235613
• PubChem CID: 15541517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9484613
• LogD (pH = 7.4): 1.9484613
• Log P: 1.9484613
• Molar Refractivity: 59.4473 cm^3
• Polarizability: 23.11008 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-118 °C/0.5 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.3403 g/mL at 25 °C
• Refractive Index: n20/D 1.4905

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H18BrNO2

DETAILS

Sigma Aldrich - 687448

Packaging
5 g in glass bottle