tert-butyl N,N-bis(2-bromoethyl)carbamate

• ChemBase ID: 70474
• Molecular Formular: C9H17Br2NO2
• Molecular Mass: 331.04478
• Monoisotopic Mass: 328.96260279
• SMILES: C(=O)(N(CCBr)CCBr)OC(C)(C)C
• Canonical SMILES: BrCCN(C(=O)OC(C)(C)C)CCBr
• InChI: InChI=1S/C9H17Br2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3
• InChIKey: CIKNCWSDHQVBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N,N-bis(2-bromoethyl)carbamate
• IUPAC Traditional name: tert-butyl N,N-bis(2-bromoethyl)carbamate
• Synonyms: tert-Butyl bis(2-bromoethyl)carbamate

Database IDs

• CAS Number: 159635-50-4
• PubChem SID: 162036190
• PubChem CID: 19030523

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7902849
• LogD (pH = 7.4): 2.7902849
• Log P: 2.7902849
• Molar Refractivity: 64.3421 cm^3
• Polarizability: 24.976936 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%