(2E)-3-(5-chlorothiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 252922
• Molecular Formular: C7H5ClO2S
• Molecular Mass: 188.6314
• Monoisotopic Mass: 187.96987808
• SMILES: s1c(ccc1/C=C/C(=O)O)Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(s1)Cl
• InChI: InChI=1S/C7H5ClO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
• InChIKey: JAFVPRMULXJDEN-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-chlorothiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-chlorothiophen-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(5-chlorothien-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD03002750
• PubChem SID: 164308832
• PubChem CID: 13100450

CALCULATED PROPERTIES

• Acid pKa: 3.31704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65233594
• LogD (pH = 7.4): -0.60342747
• Log P: 2.8190084
• Molar Refractivity: 43.9145 cm^3
• Polarizability: 16.881327 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%