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

• ChemBase ID: 245009
• Molecular Formular: C9H7ClO4
• Molecular Mass: 214.60248
• Monoisotopic Mass: 214.00328638
• SMILES: c12c(cc(C(=O)O)cc1Cl)OCCO2
• Canonical SMILES: OC(=O)c1cc2OCCOc2c(c1)Cl
• InChI: InChI=1S/C9H7ClO4/c10-6-3-5(9(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2H2,(H,11,12)
• InChIKey: QXSSNLARLMWPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-chloro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• Synonyms: 8-chloro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

Database IDs

• MDL Number: MFCD06386709
• PubChem SID: 164300919
• PubChem CID: 4961827

CALCULATED PROPERTIES

• Acid pKa: 3.9706495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21032557
• LogD (pH = 7.4): -1.427656
• Log P: 1.7480059
• Molar Refractivity: 49.0764 cm^3
• Polarizability: 19.011667 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%