tert-butyl N-[1-(2-bromophenyl)ethyl]carbamate

• ChemBase ID: 71085
• Molecular Formular: C13H18BrNO2
• Molecular Mass: 300.19152
• Monoisotopic Mass: 299.05209082
• SMILES: C(=O)(NC(C)c1ccccc1Br)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1Br)C
• InChI: InChI=1S/C13H18BrNO2/c1-9(10-7-5-6-8-11(10)14)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)
• InChIKey: RMNWPYMNQJCFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-bromophenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-bromophenyl)ethyl]carbamate
• Synonyms: tert-Butyl (1-(2-bromophenyl)ethyl)carbamate

Database IDs

• MDL Number: MFCD11506015
• PubChem SID: 162036790
• PubChem CID: 53407043

CALCULATED PROPERTIES

• Acid pKa: 13.507548
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7764392
• LogD (pH = 7.4): 3.776439
• Log P: 3.7764392
• Molar Refractivity: 71.446 cm^3
• Polarizability: 27.889818 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false