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

• ChemBase ID: 170263
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: C1COc2c(O1)cc(c(c2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2OCCOc2cc1O
• InChI: InChI=1S/C9H8O5/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12/h3-4,10H,1-2H2,(H,11,12)
• InChIKey: IKCKXQPXYWBQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 7-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• Synonyms: 2,3-Dihydro-7-hydroxy-1,4-benzodioxin-6-carboxylic Acid; 7-Hydroxy-1,4-benzodioxan-6-carboxylic Acid; 1,4-Benzodioxin-6-carboxylic acid, 2,3-dihydro-7-hydroxy-

Database IDs

• CAS Number: 197584-99-9
• PubChem SID: 164226173
• PubChem CID: 19608272

CALCULATED PROPERTIES

• Acid pKa: 2.8246489
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1289966
• LogD (pH = 7.4): -2.0016668
• Log P: 1.4903959
• Molar Refractivity: 46.2525 cm^3
• Polarizability: 17.708532 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 199-201°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - H829190

Intermediate in the preparation of Benzoxazines.