2-(5-chlorothiophen-2-yl)acetic acid

• ChemBase ID: 115974
• Molecular Formular: C6H5ClO2S
• Molecular Mass: 176.6207
• Monoisotopic Mass: 175.96987808
• SMILES: s1c(CC(=O)O)ccc1Cl
• Canonical SMILES: OC(=O)Cc1ccc(s1)Cl
• InChI: InChI=1S/C6H5ClO2S/c7-5-2-1-4(10-5)3-6(8)9/h1-2H,3H2,(H,8,9)
• InChIKey: QAHATWMAZYFBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)acetic acid
• IUPAC Traditional name: (5-chlorothiophen-2-yl)acetic acid
• Synonyms: (5-chloro-2-thienyl)acetic acid

Database IDs

• CAS Number: 13669-19-7
• MDL Number: MFCD01859875
• PubChem SID: 162100500
• PubChem CID: 4426716

CALCULATED PROPERTIES

• Acid pKa: 3.7162056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51076615
• LogD (pH = 7.4): -1.0049555
• Log P: 2.2939162
• Molar Refractivity: 38.2202 cm^3
• Polarizability: 15.252882 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.141

Product Information

• Purity: 95%