tert-butyl N-(3-bromopropyl)carbamate

• ChemBase ID: 151541
• Molecular Formular: C8H16BrNO2
• Molecular Mass: 238.12214
• Monoisotopic Mass: 237.03644076
• SMILES: CC(C)(C)OC(=O)NCCCBr
• Canonical SMILES: BrCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H16BrNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
• InChIKey: IOKGWQZQCNXXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-bromopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-bromopropyl)carbamate
• Synonyms: 3-(BOC-AMINO)PROPYL BROMIDE; 3-(Boc-Amino)propylbromide; tert-Butyl N-(3-bromopropyl)carbamate; 3-(Boc-amino)propyl bromide; N-(3-溴丙基)氨基甲酸叔丁酯; 3-(Boc-氨基)丙基溴

Database IDs

• CAS Number: 83948-53-2
• MDL Number: MFCD02683429
• Beilstein Number: 4176344
• PubChem SID: 24850455; 162245694
• PubChem CID: 4460490

CALCULATED PROPERTIES

• Acid pKa: 15.055313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7765833
• LogD (pH = 7.4): 1.7765833
• Log P: 1.7765833
• Molar Refractivity: 51.984 cm^3
• Polarizability: 20.188097 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 95+%; 98%
• Linear Formula: Br(CH2)3NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 17356

Packaging
2.5 g in poly bottle
500 mg in poly bottle