3-bromofuran-2-carbonyl chloride

• ChemBase ID: 101492
• Molecular Formular: C5H2BrClO2
• Molecular Mass: 209.42518
• Monoisotopic Mass: 207.89266898
• SMILES: c1(c(cco1)Br)C(=O)Cl
• Canonical SMILES: ClC(=O)c1occc1Br
• InChI: InChI=1S/C5H2BrClO2/c6-3-1-2-9-4(3)5(7)8/h1-2H
• InChIKey: WTZDPJVRZQGTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromofuran-2-carbonyl chloride
• IUPAC Traditional name: 3-bromofuran-2-carbonyl chloride
• Synonyms: 3-bromo-2-furoyl chloride

Database IDs

• CAS Number: 58777-57-4
• MDL Number: MFCD11109330
• PubChem SID: 162087578
• PubChem CID: 21864576

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9931576
• LogD (pH = 7.4): 1.9931576
• Log P: 1.9931576
• Molar Refractivity: 37.1864 cm^3
• Polarizability: 14.202745 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%