8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase ID: 119914
• Molecular Formular: C10H9ClO4
• Molecular Mass: 228.62906
• Monoisotopic Mass: 228.01893645
• SMILES: c12c(c(cc(C(=O)O)c1)CCl)OCOC2
• Canonical SMILES: ClCc1cc(cc2c1OCOC2)C(=O)O
• InChI: InChI=1S/C10H9ClO4/c11-3-7-1-6(10(12)13)2-8-4-14-5-15-9(7)8/h1-2H,3-5H2,(H,12,13)
• InChIKey: LCWRWKXQOUXGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• Synonyms: 8-(chloromethyl)-4H-benzo[d][1,3]dioxine-6-carboxylic acid

Database IDs

• PubChem SID: 162108028
• PubChem CID: 9079155

CALCULATED PROPERTIES

• Acid pKa: 4.231377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5857164
• LogD (pH = 7.4): -1.1371111
• Log P: 1.8747523
• Molar Refractivity: 54.0519 cm^3
• Polarizability: 20.762064 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds