3-(methoxymethyl)thiophene-2-carboxylic acid

• ChemBase ID: 248190
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: c1(c(ccs1)COC)C(=O)O
• Canonical SMILES: COCc1ccsc1C(=O)O
• InChI: InChI=1S/C7H8O3S/c1-10-4-5-2-3-11-6(5)7(8)9/h2-3H,4H2,1H3,(H,8,9)
• InChIKey: VTPSECJXISSDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(methoxymethyl)thiophene-2-carboxylic acid
• Synonyms: 3-(methoxymethyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18853297
• PubChem SID: 164304100
• PubChem CID: 12197665

CALCULATED PROPERTIES

• Acid pKa: 3.2979558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.765308
• LogD (pH = 7.4): -2.0070462
• Log P: 1.4194869
• Molar Refractivity: 41.7712 cm^3
• Polarizability: 15.805681 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.147

Product Information

• Purity: 95%