benzyl N-(2-bromoethyl)carbamate

• ChemBase ID: 89634
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: N(C(=O)OCc1ccccc1)CCBr
• Canonical SMILES: BrCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H12BrNO2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
• InChIKey: HREXFDIZSAUXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-bromoethyl)carbamate
• IUPAC Traditional name: benzyl N-(2-bromoethyl)carbamate
• Synonyms: Benzyl (2-bromoethyl)carbamate; Benzyl (2-bromoethyl)carbamate; 1-Amino-2-bromoethane, N-CBZ protected; 2-Bromoethylamine, N-CBZ protected

Database IDs

• CAS Number: 53844-02-3
• MDL Number: MFCD09909490
• PubChem SID: 162076499
• PubChem CID: 278694

CALCULATED PROPERTIES

• Acid pKa: 14.013932
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3871372
• LogD (pH = 7.4): 2.387137
• Log P: 2.3871372
• Molar Refractivity: 57.9256 cm^3
• Polarizability: 22.342272 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95+%; 97%