2H-1,3-benzodioxole-2-carboxylic acid

• ChemBase ID: 16831
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: c12c(OC(O1)C(=O)O)cccc2
• Canonical SMILES: OC(=O)C1Oc2c(O1)cccc2
• InChI: InChI=1S/C8H6O4/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,8H,(H,9,10)
• InChIKey: ZGIAUZUZNFRBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-2-carboxylic acid
• IUPAC Traditional name: 2H-1,3-benzodioxole-2-carboxylic acid
• Synonyms: benzo[d][1,3]dioxole-2-carboxylic acid; Benzo[1,3]dioxole-2-carboxylic acid

Database IDs

• CAS Number: 827-81-6
• MDL Number: MFCD03901112
• PubChem SID: 160980138
• PubChem CID: 6487426

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.4862252
• LogD (pH = 7.4): -2.1436412
• Log P: 1.365724
• Molar Refractivity: 38.0061 cm^3
• Polarizability: 15.237503 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.5462196
• H Acceptors: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false