methyl 5-bromo-4-methylthiophene-2-carboxylate

• ChemBase ID: 75361
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: s1c(c(C)cc1C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cc(c(s1)Br)C
• InChI: InChI=1S/C7H7BrO2S/c1-4-3-5(7(9)10-2)11-6(4)8/h3H,1-2H3
• InChIKey: RJWZFHRMQRWEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-4-methylthiophene-2-carboxylate
• Synonyms: 5-Bromo-2-(methoxycarbonyl)-4-methylthiophene; Methyl 5-bromo-4-methylthiophene-2-carboxylate; methyl 5-bromo-4-methyl-2-thiophenecarboxylate

Database IDs

• CAS Number: 54796-47-3
• MDL Number: MFCD04038959
• PubChem SID: 162040279
• PubChem CID: 2795489

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: 46.7971 cm^3
• Polarizability: 18.251684 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-40°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 97%