tert-butyl N-(4-bromothiophen-2-yl)carbamate

• ChemBase ID: 68263
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: C(=O)(Nc1cc(cs1)Br)OC(C)(C)C
• Canonical SMILES: O=C(Nc1scc(c1)Br)OC(C)(C)C
• InChI: InChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)11-7-4-6(10)5-14-7/h4-5H,1-3H3,(H,11,12)
• InChIKey: QNGTVGAIEOIQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromothiophen-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromothiophen-2-yl)carbamate
• Synonyms: tert-Butyl (4-bromothiophen-2-yl)carbamate

Database IDs

• CAS Number: 868387-45-5
• MDL Number: MFCD13195314
• PubChem SID: 162033995
• PubChem CID: 56763855

CALCULATED PROPERTIES

• Acid pKa: 11.509349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5993972
• LogD (pH = 7.4): 3.5993655
• Log P: 3.5993974
• Molar Refractivity: 60.2387 cm^3
• Polarizability: 23.06406 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%