2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase ID: 285247
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c12cc(C(=O)O)ccc1OCOC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)COCO2
• InChI: InChI=1S/C9H8O4/c10-9(11)6-1-2-8-7(3-6)4-12-5-13-8/h1-3H,4-5H2,(H,10,11)
• InChIKey: SWQXTRMSZRDCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• Synonyms: 2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

Database IDs

• MDL Number: MFCD18451461
• PubChem SID: 180670778
• PubChem CID: 13266817

CALCULATED PROPERTIES

• Acid pKa: 4.27342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03804754
• LogD (pH = 7.4): -1.694674
• Log P: 1.2875102
• Molar Refractivity: 44.185 cm^3
• Polarizability: 17.040901 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%