methyl 2-bromo-5-methylthiophene-3-carboxylate

• ChemBase ID: 88927
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: s1c(c(C(=O)OC)cc1C)Br
• Canonical SMILES: COC(=O)c1cc(sc1Br)C
• InChI: InChI=1S/C7H7BrO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,1-2H3
• InChIKey: ROKSORSRSUAPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-bromo-5-methylthiophene-3-carboxylate
• Synonyms: 2-Bromo-3-(methoxycarbonyl)-5-methylthiophene; Methyl 2-bromo-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 944709-72-2
• PubChem SID: 162075821
• PubChem CID: 37818645

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.337774
• LogD (pH = 7.4): 3.337774
• Log P: 3.337774
• Molar Refractivity: 47.0281 cm^3
• Polarizability: 18.252285 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold