(2E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 35870
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c1(/C=C/C(=O)O)c(ccs1)C
• Canonical SMILES: OC(=O)/C=C/c1sccc1C
• InChI: InChI=1S/C8H8O2S/c1-6-4-5-11-7(6)2-3-8(9)10/h2-5H,1H3,(H,9,10)/b3-2+
• InChIKey: AUFDGOVNVKDTEB-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid; 3-(3-methylthiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid; 3-(3-methylthiophen-2-yl)prop-2-enoic acid
• Synonyms: 3-(3-Methyl-2-thienyl)acrylic acid

Database IDs

• CAS Number: 77741-66-3
• MDL Number: MFCD00209366
• PubChem SID: 160999177
• PubChem CID: 1485238

CALCULATED PROPERTIES

• Acid pKa: 4.36686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4001479
• LogD (pH = 7.4): -0.35093692
• Log P: 2.5623891
• Molar Refractivity: 44.991 cm^3
• Polarizability: 16.63519 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 164 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%