2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoic acid

• ChemBase ID: 231757
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: C(=O)(c1c(C(=O)O)cccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H12O5/c17-15(11-3-1-2-4-12(11)16(18)19)10-5-6-13-14(9-10)21-8-7-20-13/h1-6,9H,7-8H2,(H,18,19)
• InChIKey: RDAMIKQPKPXITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoic acid
• Synonyms: 2-(2,3-Dihydro-benzo[1,4]dioxine-6-carbonyl)-benzoic acid

Database IDs

• MDL Number: MFCD03982033
• PubChem SID: 164287667
• PubChem CID: 2366661

CALCULATED PROPERTIES

• Acid pKa: 3.4754133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58801496
• LogD (pH = 7.4): -0.7792691
• Log P: 2.6033144
• Molar Refractivity: 74.8471 cm^3
• Polarizability: 28.637928 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%