2H-1,3-benzodioxole-4-carboxylic acid

• ChemBase ID: 88026
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: O1c2c(cccc2C(=O)O)OC1
• Canonical SMILES: OC(=O)c1cccc2c1OCO2
• InChI: InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)
• InChIKey: DBUAYOWCIUQXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-4-carboxylic acid
• IUPAC Traditional name: 2H-1,3-benzodioxole-4-carboxylic acid
• Synonyms: 1,3-benzodioxole-4-carboxylic acid; 2H-1,3-benzodioxole-4-carboxylic acid; 4-Carboxy-1,3-benzodioxole; 2,3-(Methylenedioxy)benzoic acid; 1,3-Benzodioxole-4-carboxylic acid 97+%

Database IDs

• CAS Number: 5768-39-8
• MDL Number: MFCD01076411
• PubChem SID: 162075066
• PubChem CID: 304832

CALCULATED PROPERTIES

• Acid pKa: 3.4196804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8146809
• LogD (pH = 7.4): -2.1437943
• Log P: 1.2540622
• Molar Refractivity: 39.0811 cm^3
• Polarizability: 15.213573 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-225.5°C; 229 - 231°C
• Hydrophobicity(logP): 1.572

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%
• Classification: Derivatives & analogs of Natural Compounds