tert-butyl N-(2-bromoethyl)carbamate

• ChemBase ID: 53866
• Molecular Formular: C7H14BrNO2
• Molecular Mass: 224.09556
• Monoisotopic Mass: 223.02079069
• SMILES: BrCCNC(=O)OC(C)(C)C
• Canonical SMILES: BrCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H14BrNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
• InChIKey: TZRQZPMQUXEZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-bromoethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-bromoethyl)carbamate
• Synonyms: (2-Bromo-ethyl)-carbamic acid tert-butyl ester; N-(2-bromoethyl)carbamic Acid 1,1-Dimethylethyl Ester; (2-Bromoethyl)carbamic Acid tert-Butyl Ester; 2-(N-Boc-amino)ethyl Bromide; 2-(tert-Butyloxycarbonylamino)ethyl Bromide; N-(2-Bromoethyl)carbamic Acid tert-Butyl Ester; N-(tert-Butoxycarbonyl)-2-bromoethylamine; N-t-Boc-2-bromoethylamine (Technical grade, ~90%); tert-Butyl (2-bromoethyl)carbamate; N-Boc-2-bromoethyl-amine; tert-Butyl N-(2-bromoethyl)carbamate; 2-(Boc-amino)ethyl bromide; N-(2-溴乙基)氨基甲酸叔丁酯; 2-(BOC-氨基)溴乙烷

Database IDs

• CAS Number: 39684-80-5
• MDL Number: MFCD02683428
• Beilstein Number: 2325117
• PubChem SID: 162058629; 24850453
• PubChem CID: 4103526

CALCULATED PROPERTIES

• Acid pKa: 14.148123
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7166237
• LogD (pH = 7.4): 1.7166235
• Log P: 1.7166237
• Molar Refractivity: 47.1186 cm^3
• Polarizability: 18.388174 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 30-32 °C(lit.); 32-34°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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: -20°C

Product Information

• Purity: ≥97.0% (GC); 90%; 95+%
• Shipped in: wet ice
• Linear Formula: BrCH2CH2NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 17354

Other Notes
Building block for preparing fluorinated spacers having nucleophilic and electrophilic termini1; synthesis of a biphenyl linker2
Packaging
1 g in poly tube
5 g in poly bottle