4-(5-bromothiophen-2-yl)butanoic acid

• ChemBase ID: 251364
• Molecular Formular: C8H9BrO2S
• Molecular Mass: 249.12486
• Monoisotopic Mass: 247.95066253
• SMILES: s1c(ccc1CCCC(=O)O)Br
• Canonical SMILES: OC(=O)CCCc1ccc(s1)Br
• InChI: InChI=1S/C8H9BrO2S/c9-7-5-4-6(12-7)2-1-3-8(10)11/h4-5H,1-3H2,(H,10,11)
• InChIKey: FOXOELMEGCQMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromothiophen-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5-bromothiophen-2-yl)butanoic acid
• Synonyms: 4-(5-bromothien-2-yl)butanoic acid

Database IDs

• CAS Number: 89980-93-8
• MDL Number: MFCD06810516
• PubChem SID: 164307274
• PubChem CID: 7131746

CALCULATED PROPERTIES

• Acid pKa: 3.7127016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.561226
• LogD (pH = 7.4): 0.0474499
• Log P: 3.3477614
• Molar Refractivity: 50.3942 cm^3
• Polarizability: 19.898836 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.833

Product Information

• Purity: 95%