ethyl N-(2-bromoethyl)carbamate

• ChemBase ID: 162888
• Molecular Formular: C5H10BrNO2
• Molecular Mass: 196.0424
• Monoisotopic Mass: 194.98949057
• SMILES: O(C(=O)NCCBr)CC
• Canonical SMILES: BrCCNC(=O)OCC
• InChI: InChI=1S/C5H10BrNO2/c1-2-9-5(8)7-4-3-6/h2-4H2,1H3,(H,7,8)
• InChIKey: BESCFIAGVMCBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-bromoethyl)carbamate
• IUPAC Traditional name: ethyl N-(2-bromoethyl)carbamate
• Synonyms: N-(2-Bromoethyl)-carbamic Acid Ethyl Ester; Ethyl N-(2-bromoethyl)carbamate; N-(2-Bromoethyl)urethane; NSC 145420; N-(2-Bromoethyl)urethane

Database IDs

• CAS Number: 7452-78-0
• PubChem SID: 162257023
• PubChem CID: 286694

CALCULATED PROPERTIES

• Acid pKa: 13.967646
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0194719
• LogD (pH = 7.4): 1.0194719
• Log P: 1.0194719
• Molar Refractivity: 38.0616 cm^3
• Polarizability: 14.809893 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Diethyl Ether
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - B684330

Urethane (U825300) derivative. Used in the preparation of chiral carbamate butanoates as pest control agents.

REFERENCES

• Wimmer, Z. et al.: Bioorgan Med. Chem. 15, 6037 (2007)