methyl 4,5-dibromo-3-methylthiophene-2-carboxylate

• ChemBase ID: 289868
• Molecular Formular: C7H6Br2O2S
• Molecular Mass: 313.99434
• Monoisotopic Mass: 311.84552443
• SMILES: O=C(c1c(C)c(Br)c(Br)s1)OC
• Canonical SMILES: COC(=O)c1sc(c(c1C)Br)Br
• InChI: InChI=1S/C7H6Br2O2S/c1-3-4(8)6(9)12-5(3)7(10)11-2/h1-2H3
• InChIKey: WQCQDITXZPVXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dibromo-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 4,5-dibromo-3-methylthiophene-2-carboxylate
• Synonyms: Methyl 4,5-dibromo-3-methylthiophene-2-carboxylate

Database IDs

• CAS Number: 648412-53-7
• PubChem SID: 180675399
• PubChem CID: 53403241

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.106527
• LogD (pH = 7.4): 4.106527
• Log P: 4.106527
• Molar Refractivity: 54.4199 cm^3
• Polarizability: 21.405554 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%