tert-butyl N-[(tert-butoxy)carbonyl]-N-(2-iodophenyl)carbamate

• ChemBase ID: 142049
• Molecular Formular: C16H22INO4
• Molecular Mass: 419.25465
• Monoisotopic Mass: 419.05935619
• SMILES: CC(C)(C)OC(=O)N(c1ccccc1I)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ccccc1I)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H22INO4/c1-15(2,3)21-13(19)18(14(20)22-16(4,5)6)12-10-8-7-9-11(12)17/h7-10H,1-6H3
• InChIKey: OLSDDNDJGXNWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(tert-butoxy)carbonyl]-N-(2-iodophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(tert-butoxycarbonyl)-N-(2-iodophenyl)carbamate
• Synonyms: N,N-Di-Boc-2-iodoaniline; N,N-二-Boc-2-碘苯胺

Database IDs

• CAS Number: 870703-53-0
• MDL Number: MFCD06411340
• PubChem SID: 24883325; 162236280
• PubChem CID: 16217808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1154003
• LogD (pH = 7.4): 5.1154003
• Log P: 5.1154003
• Molar Refractivity: 92.927 cm^3
• Polarizability: 36.575775 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 109-113 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H22INO4

DETAILS

Sigma Aldrich - 644242

Packaging
10 g in glass bottle