tert-butyl N-(3-iodophenyl)carbamate

• ChemBase ID: 171690
• Molecular Formular: C11H14INO2
• Molecular Mass: 319.13883
• Monoisotopic Mass: 319.00692669
• SMILES: c1(cccc(c1)NC(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)I
• InChI: InChI=1S/C11H14INO2/c1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-7H,1-3H3,(H,13,14)
• InChIKey: MPCQRNOVFYBCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-iodophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-iodophenyl)carbamate
• Synonyms: (3-Iodophenyl)carbamic Acid tert-Butyl Ester; 1-Iodo-3-[(tert-butyloxycarbonyl)amino]benzene; N-(3-Iodophenyl)-1,1-dimethylethyl Ester Carbamic Acid

Database IDs

• CAS Number: 143390-49-2
• PubChem SID: 164227600
• PubChem CID: 12990980

CALCULATED PROPERTIES

• Acid pKa: 12.919179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8131514
• LogD (pH = 7.4): 3.8131502
• Log P: 3.8131514
• Molar Refractivity: 69.7127 cm^3
• Polarizability: 26.583904 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil