5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid

• ChemBase ID: 18212
• Molecular Formular: C13H10O4S
• Molecular Mass: 262.2811
• Monoisotopic Mass: 262.0299798
• SMILES: s1c(ccc1c1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H10O4S/c14-13(15)12-4-3-11(18-12)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: FCVOTGBTGIHSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-thiophene-2-carboxylic acid; 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD05885515
• PubChem SID: 160981519
• PubChem CID: 2052650

CALCULATED PROPERTIES

• Acid pKa: 3.3487568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5642844
• LogD (pH = 7.4): -0.7145339
• Log P: 2.700774
• Molar Refractivity: 66.0818 cm^3
• Polarizability: 26.602257 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.682

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%