3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid

• ChemBase ID: 280742
• Molecular Formular: C13H11BrO3S
• Molecular Mass: 327.19364
• Monoisotopic Mass: 325.96122721
• SMILES: c1(scc(c1)COc1cc(C(=O)O)ccc1C)Br
• Canonical SMILES: Brc1scc(c1)COc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C13H11BrO3S/c1-8-2-3-10(13(15)16)5-11(8)17-6-9-4-12(14)18-7-9/h2-5,7H,6H2,1H3,(H,15,16)
• InChIKey: QJFLFJMXQSAROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid
• Synonyms: 3-[(5-bromothiophen-3-yl)methoxy]-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD13473854
• PubChem SID: 180666273
• PubChem CID: 54595365

CALCULATED PROPERTIES

• Acid pKa: 4.0558105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9702647
• LogD (pH = 7.4): 1.3000538
• Log P: 4.4262424
• Molar Refractivity: 73.3197 cm^3
• Polarizability: 28.12613 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 4.841

Product Information

• Purity: 95%