tert-butyl N-(5-chlorothiophen-2-yl)carbamate

• ChemBase ID: 289965
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: O=C(OC(C)(C)C)Nc1ccc(Cl)s1
• Canonical SMILES: O=C(Nc1ccc(s1)Cl)OC(C)(C)C
• InChI: InChI=1S/C9H12ClNO2S/c1-9(2,3)13-8(12)11-7-5-4-6(10)14-7/h4-5H,1-3H3,(H,11,12)
• InChIKey: SLZLJXFJTIAWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-chlorothiophen-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-chlorothiophen-2-yl)carbamate
• Synonyms: tert-Butyl (5-chlorothiophen-2-yl)carbamate

Database IDs

• CAS Number: 63806-71-3
• PubChem SID: 180675496
• PubChem CID: 11601095

CALCULATED PROPERTIES

• Acid pKa: 11.532783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6006851
• LogD (pH = 7.4): 3.600655
• Log P: 3.6006856
• Molar Refractivity: 56.5806 cm^3
• Polarizability: 22.102997 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%