benzyl N-(3-bromo-5-nitrophenyl)carbamate

• ChemBase ID: 290451
• Molecular Formular: C14H11BrN2O4
• Molecular Mass: 351.15214
• Monoisotopic Mass: 349.99021884
• SMILES: O=C(OCc1ccccc1)Nc1cc([N+](=O)[O-])cc(Br)c1
• Canonical SMILES: O=C(Nc1cc(Br)cc(c1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C14H11BrN2O4/c15-11-6-12(8-13(7-11)17(19)20)16-14(18)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18)
• InChIKey: YVVHYVDFMBLQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-bromo-5-nitrophenyl)carbamate
• IUPAC Traditional name: benzyl N-(3-bromo-5-nitrophenyl)carbamate
• Synonyms: Benzyl (3-bromo-5-nitrophenyl)carbamate

Database IDs

• CAS Number: 1020252-75-8
• PubChem SID: 180675982
• PubChem CID: 46738756

CALCULATED PROPERTIES

• Acid pKa: 12.479385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2634573
• LogD (pH = 7.4): 4.263454
• Log P: 4.2634573
• Molar Refractivity: 81.1005 cm^3
• Polarizability: 30.267178 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%