tert-butyl N-(3-iodo-5-nitrophenyl)carbamate

• ChemBase ID: 61928
• Molecular Formular: C11H13IN2O4
• Molecular Mass: 364.13639
• Monoisotopic Mass: 363.99200491
• SMILES: [N+](=O)(c1cc(NC(=O)OC(C)(C)C)cc(c1)I)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(I)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13IN2O4/c1-11(2,3)18-10(15)13-8-4-7(12)5-9(6-8)14(16)17/h4-6H,1-3H3,(H,13,15)
• InChIKey: WYGVIKBMRWQNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-iodo-5-nitrophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-iodo-5-nitrophenyl)carbamate
• Synonyms: tert-Butyl N-(3-iodo-5-nitrophenyl)carbamate

Database IDs

• MDL Number: MFCD20921570
• PubChem SID: 162027667
• PubChem CID: 66545168

CALCULATED PROPERTIES

• Acid pKa: 12.628868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7531357
• LogD (pH = 7.4): 3.7531333
• Log P: 3.7531357
• Molar Refractivity: 77.0374 cm^3
• Polarizability: 28.671957 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%