methyl 3-(bromomethyl)furan-2-carboxylate

• ChemBase ID: 251950
• Molecular Formular: C7H7BrO3
• Molecular Mass: 219.03268
• Monoisotopic Mass: 217.95785608
• SMILES: c1(c(cco1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1occc1CBr
• InChI: InChI=1S/C7H7BrO3/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3
• InChIKey: KBSMQYFLZWRZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 3-(bromomethyl)furan-2-carboxylate
• Synonyms: methyl 3-(bromomethyl)-2-furoate

Database IDs

• CAS Number: 23268-19-1
• MDL Number: MFCD07847868
• PubChem SID: 164307860
• PubChem CID: 9106615

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8097068
• LogD (pH = 7.4): 1.8097068
• Log P: 1.8097068
• Molar Refractivity: 43.3246 cm^3
• Polarizability: 16.450563 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%