tert-butyl 3-bromofuran-2-carboxylate

• ChemBase ID: 101838
• Molecular Formular: C9H11BrO3
• Molecular Mass: 247.08584
• Monoisotopic Mass: 245.98915621
• SMILES: c1(C(=O)OC(C)(C)C)c(cco1)Br
• Canonical SMILES: O=C(c1occc1Br)OC(C)(C)C
• InChI: InChI=1S/C9H11BrO3/c1-9(2,3)13-8(11)7-6(10)4-5-12-7/h4-5H,1-3H3
• InChIKey: STWBDYGNHJTHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromofuran-2-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromofuran-2-carboxylate
• Synonyms: tert-butyl 3-bromo-2-furoate

Database IDs

• CAS Number: 59862-90-7
• MDL Number: MFCD11109336
• PubChem SID: 162088262
• PubChem CID: 33589622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8596816
• LogD (pH = 7.4): 2.8596816
• Log P: 2.8596816
• Molar Refractivity: 51.9026 cm^3
• Polarizability: 20.129152 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%