benzyl N-(2-iodoethyl)carbamate

• ChemBase ID: 804396
• Molecular Formular: C10H12INO2
• Molecular Mass: 305.11225
• Monoisotopic Mass: 304.99127663
• SMILES: N(C(=O)OCc1ccccc1)CCI
• Canonical SMILES: ICCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H12INO2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
• InChIKey: BBNJIQPJPQOWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-iodoethyl)carbamate
• IUPAC Traditional name: benzyl N-(2-iodoethyl)carbamate
• Synonyms: (2-IODO-ETHYL)-CARBAMIC ACID BENZYL ESTER

Database IDs

• CAS Number: 68373-12-6

CALCULATED PROPERTIES

• Acid pKa: 14.077807
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6615074
• LogD (pH = 7.4): 2.6615074
• Log P: 2.6615074
• Molar Refractivity: 63.3283 cm^3
• Polarizability: 24.634262 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%