tert-butyl N-(3-bromo-4-fluorophenyl)carbamate

• ChemBase ID: 301120
• Molecular Formular: C11H13BrFNO2
• Molecular Mass: 290.1288232
• Monoisotopic Mass: 289.01136888
• SMILES: CC(C)(C)OC(=O)Nc1ccc(c(c1)Br)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)Br)F
• InChI: InChI=1S/C11H13BrFNO2/c1-11(2,3)16-10(15)14-7-4-5-9(13)8(12)6-7/h4-6H,1-3H3,(H,14,15)
• InChIKey: XPHQSYXWFLVFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-bromo-4-fluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-bromo-4-fluorophenyl)carbamate
• Synonyms: tert-Butyl 3-bromo-4-fluorophenylcarbamate; N-Boc-3-bromo-4-fluoroaniline

Database IDs

• CAS Number: 836619-77-3
• MDL Number: MFCD11975628

CALCULATED PROPERTIES

• Acid pKa: 13.0393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7956614
• LogD (pH = 7.4): 3.7956605
• Log P: 3.7956614
• Molar Refractivity: 64.1894 cm^3
• Polarizability: 24.066723 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 96%