methyl 5-bromothiophene-2-carboxylate

• ChemBase ID: 69312
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: c1(ccc(s1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3
• InChIKey: QLWUHAQCKDHUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-bromothiophene-2-carboxylate
• Synonyms: methyl 5-bromothiophene-2-carboxylate; 5-BroMo-thiophene-2-carboxylic acid Methylester; Methyl 5-bromo-2-thiophenecarboxylate

Database IDs

• CAS Number: 62224-19-5
• MDL Number: MFCD03233845
• PubChem SID: 162035039
• PubChem CID: 605713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8243527
• LogD (pH = 7.4): 2.8243527
• Log P: 2.8243527
• Molar Refractivity: 41.7559 cm^3
• Polarizability: 16.536806 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.711

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%