tert-butyl N-(4-iodophenyl)carbamate

• ChemBase ID: 74842
• Molecular Formular: C11H14INO2
• Molecular Mass: 319.13883
• Monoisotopic Mass: 319.00692669
• SMILES: O=C(Nc1ccc(cc1)I)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)I)OC(C)(C)C
• InChI: InChI=1S/C11H14INO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
• InChIKey: CGALRQWBJFDAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-iodophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-iodophenyl)carbamate
• Synonyms: tert-Butyl N-(4-iodophenyl)carbamate; tert-Butyl 4-iodophenylcarbamate; N-Boc-4-iodoaniline; N-Boc-4-碘苯胺

Database IDs

• CAS Number: 159217-89-7
• MDL Number: MFCD03490497
• PubChem SID: 162039760
• PubChem CID: 2773612

CALCULATED PROPERTIES

• Acid pKa: 13.001685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8131514
• LogD (pH = 7.4): 3.8131504
• Log P: 3.8131514
• Molar Refractivity: 69.7127 cm^3
• Polarizability: 26.583569 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%