tert-butyl N-(4-iodo-3-methylphenyl)carbamate

• ChemBase ID: 290281
• Molecular Formular: C12H16INO2
• Molecular Mass: 333.16541
• Monoisotopic Mass: 333.02257676
• SMILES: O=C(OC(C)(C)C)Nc1ccc(I)c(C)c1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)C)I
• InChI: InChI=1S/C12H16INO2/c1-8-7-9(5-6-10(8)13)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)
• InChIKey: ZIHVBSTUTDALJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-iodo-3-methylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-iodo-3-methylphenyl)carbamate
• Synonyms: tert-Butyl (4-iodo-3-methylphenyl)carbamate

Database IDs

• CAS Number: 1221793-58-3
• PubChem SID: 180675812
• PubChem CID: 53216232

CALCULATED PROPERTIES

• Acid pKa: 13.005832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.326573
• LogD (pH = 7.4): 4.326572
• Log P: 4.326573
• Molar Refractivity: 74.7539 cm^3
• Polarizability: 28.32679 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%