tert-butyl N-(2-chloro-6-nitrophenyl)carbamate

• ChemBase ID: 804419
• Molecular Formular: C11H13ClN2O4
• Molecular Mass: 272.68492
• Monoisotopic Mass: 272.05638459
• SMILES: N(C(=O)OC(C)(C)C)c1c(cccc1[N+](=O)[O-])Cl
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(15)13-9-7(12)5-4-6-8(9)14(16)17/h4-6H,1-3H3,(H,13,15)
• InChIKey: YNBNZOOBBFXYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
• Synonyms: TERT-BUTYL 2-CHLORO-6-NITROPHENYLCARBAMATE

Database IDs

• CAS Number: 180989-52-0

CALCULATED PROPERTIES

• Acid pKa: 11.2228155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.428235
• LogD (pH = 7.4): 3.4281738
• Log P: 3.4282358
• Molar Refractivity: 67.4755 cm^3
• Polarizability: 25.309515 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%